Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List Sierra Rayne a,* and Kaya Forest b Octanol-water partition coefficients (Kow) are widely used in environmental and biological chemistry to predict and understand the partitioning behavior of neutral organic compounds and their salts into a range of organic materials. Because of the time and expense in obtaining experimental Kow data, a large number of freely available and commercial Kow prediction software programs are available. One of the most popular Kow prediction programs is KOWWIN, currently included as part of the EPI Suite environmental modeling program (http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm). KOWWIN estimated Kow values are used on the Domestic Substances List (DSL; http://www.ec.gc.ca/ceparegistry/Subs_list/Domestic.cfm) of Environment Canada for screening level assessments of bioaccumulation potential. In the current study, we examined the predictive capacity of KOWWIN against the ALOGPS 2.1 program (http://www.vcclab.org/lab/alogps/; ref. [1-4] ) – both freely available internet based programs – for substances on the Canadian DSL with and without comparative experimental Kow values. From an initial sample of 1771 experimental log Kow values in the Canadian DSL listing, the removal of some duplicate entries and errors resulted in a reduced set of 1596 compounds (Appendix Table 1). The substantial number of errors and omissions in the original source Canadian DSL experimental Kow list necessitates pre- screening by researchers prior to use. The following three general categories of concern were encountered: (1) duplicate entries, often from different common names and IUPAC naming formalisms that all Fig. 1. Comparison between ALOGPS ((a)(i)) and KOWWIN ((b)(i)) predicted and experimental log Kow values for compounds on the Canadian DSL and corresponding distributions of residual errors for the ALOGPS ((a)(ii)) and KOWWIN ((b)(ii)) estimates. 1:1 lines (dashed) are also given. refer to the same structure; (2) failure to properly specify geometrical isomerism (i.e., cis-/trans- and E-/Z- designation of various functional groups) or stereochemistry (i.e., R/S), both of which could have been designated using the SMILES notation [5, 6] in this database; and (3) while the compound name suggests the log Kow value was determined/estimated for a salt, the SMILES formula indicates the molecular form, thereby making direct comparisons between experimental and estimated data invalid, and the use of the estimated data subject to significant uncertainty. For estimated Kow values, neither KOWWIN nor ALOGPS distinguishes between E-/Z- isomer or diastereomer based differences in physicochemical properties. The root mean squared error (RMSE) between experimental and estimated log Kow values for KOWWIN was 0.38 units, compared to 0.49 units for ALOGPS. By comparison, COSMOfrag was reported to have a RMSE of 0.74 log Kow units using an unscreened version of the Canadian DSL. [7] KOWWIN contains a significantly lower number and magnitude of prediction errors compared to ALOGPS (Fig. 1), with both programs yielding the following regression equations between predicted and experimental log Kow values: log Kow,ALOGPS = 0.938(±0.006) × log Kow,expt + 0.130(±0.016) ... (1) n=1596, r=0.969, s=0.474, cv=0.251 log Kow,KOWWIN = 0.992(±0.005) × log Kow,expt + 0.038(±0.013) ... (2) n=1596, r=0.982, s=0.378, cv=0.198 Log Kow error residuals for KOWWIN are evenly distributed with no significant trend (r=0.04, pm=0=0.07, pb=0=0.004). ALOGPS error residuals do display a significant trend (r=0.26, pm=0<10 -25 , pb=0<10 -14 ), generally decreasing in signed error magnitude with increasing log Kow, and with the majority of the positive bias outliers residing at experimental log Kow values <2. All large positive ALOGPS errors (log Kow,pred- log Kow,expt>1.5) are either sodium or chloride salts, with the exception of N-(phosphonomethyl)-glycine (Δlog Kow=1.57) and diethoxydimethylsilane (Δlog Kow=1.67). No clear compound classes result in large negative log Kow biases using the ALOGPS method. Compounds with log Kow values >5 are often classified by regulatory agencies as having high bioaccumulation potential, provided they are sufficiently persistent in environmental and biological systems. Similarly, “Lipinski's Rule of Five” postulates that above a log Kow of 5, poor absorption or permeation is anticipated in a drug discovery setting. [8] Of the 86 compounds on the Canadian DSL with experimental log Kow>5, KOWWIN correctly classified 79 and ALOGPS correctly classified 72. KOWWIN generated 12 false positives (i.e., predicting log Kow>5 when experimental log Kow<5) and 7 false negatives (i.e., predicting log Kow<5 when experimental log Kow>5). ALOGPS generated 8 false positives and 14 false negatives. Thus, KOWWIN appears to be a more conservative screening model for these bioaccumulation and drug discovery criteria. The Canadian DSL gives 9544 compounds without experimental log Kow values, and for which KOWWIN estimates have been generated. A rudimentary screening of this list to remove some duplicate structures and errors resulted in a reduced set of 9093 compounds. A comparison of KOWWIN and ALOGPS estimated log Kow values for these compounds indicates significant predictive differences between the two programs (Fig. 2), yielding a root mean squared deviation between the methods of 2.68 log Kow units. Modest agreement exists between the programs at estimated log Kow values from -5 to 5, but outside of this range the deviations between the two methods increase up to a maximum difference of 39.3 log Kow units. Of particular interest, there are some compounds whose ALOGPS log 1 Nature Precedings : doi:10.1038/npre.2009.3882.1 : Posted 21 Oct 2009
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Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
Sierra Raynea,* and Kaya Forestb
Octanol-water partition coefficients (Kow) are widely used in environmental and biological chemistry to predict and understand the partitioning behavior of neutral organic compounds and their salts into a range of organic materials. Because of the time and expense in obtaining experimental Kow data, a large number of freely available and commercial Kow prediction software programs are available. One of the most popular Kow prediction programs is KOWWIN, currently included as part of the EPI Suite environmental modeling program (http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm). KOWWIN estimated Kow values are used on the Domestic Substances List (DSL; http://www.ec.gc.ca/ceparegistry/Subs_list/Domestic.cfm) of Environment Canada for screening level assessments of bioaccumulation potential. In the current study, we examined the predictive capacity of KOWWIN against the ALOGPS 2.1 program (http://www.vcclab.org/lab/alogps/; ref. [1-4]) – both freely available internet based programs – for substances on the Canadian DSL with and without comparative experimental Kow values.
From an initial sample of 1771 experimental log Kow values in the Canadian DSL listing, the removal of some duplicate entries and errors resulted in a reduced set of 1596 compounds (Appendix Table 1). The substantial number of errors and omissions in the original source Canadian DSL experimental Kow list necessitates pre-screening by researchers prior to use. The following three general categories of concern were encountered: (1) duplicate entries, often from different common names and IUPAC naming formalisms that all
Fig. 1. Comparison between ALOGPS ((a)(i)) and KOWWIN ((b)(i)) predicted and experimental log Kow values for compounds on the Canadian DSL and corresponding distributions of residual errors for the ALOGPS ((a)(ii)) and KOWWIN ((b)(ii)) estimates. 1:1 lines (dashed) are also given.
refer to the same structure; (2) failure to properly specify geometrical isomerism (i.e., cis-/trans- and E-/Z- designation of various functional groups) or stereochemistry (i.e., R/S), both of which could have been designated using the SMILES notation [5, 6] in this database; and (3) while the compound name suggests the log Kow value was determined/estimated for a salt, the SMILES formula indicates the molecular form, thereby making direct comparisons between experimental and estimated data invalid, and the use of the estimated data subject to significant uncertainty. For estimated Kow
values, neither KOWWIN nor ALOGPS distinguishes between E-/Z-isomer or diastereomer based differences in physicochemical properties.
The root mean squared error (RMSE) between experimental and estimated log Kow values for KOWWIN was 0.38 units, compared to 0.49 units for ALOGPS. By comparison, COSMOfrag was reported to have a RMSE of 0.74 log Kow units using an unscreened version of the Canadian DSL.[7] KOWWIN contains a significantly lower number and magnitude of prediction errors compared to ALOGPS (Fig. 1), with both programs yielding the following regression equations between predicted and experimental log Kow values:
log Kow,ALOGPS = 0.938(±0.006) × log Kow,expt + 0.130(±0.016) ... (1)
n=1596, r=0.969, s=0.474, cv=0.251
log Kow,KOWWIN = 0.992(±0.005) × log Kow,expt + 0.038(±0.013) ... (2)
n=1596, r=0.982, s=0.378, cv=0.198
Log Kow error residuals for KOWWIN are evenly distributed with no significant trend (r=0.04, pm=0=0.07, pb=0=0.004). ALOGPS error residuals do display a significant trend (r=0.26, pm=0<10-25, pb=0<10-14), generally decreasing in signed error magnitude with increasing log Kow, and with the majority of the positive bias outliers residing at experimental log Kow values <2. All large positive ALOGPS errors (log Kow,pred- log Kow,expt>1.5) are either sodium or chloride salts, with the exception of N-(phosphonomethyl)-glycine (Δlog Kow=1.57) and diethoxydimethylsilane (Δlog Kow=1.67). No clear compound classes result in large negative log Kow biases using the ALOGPS method.
Compounds with log Kow values >5 are often classified by regulatory agencies as having high bioaccumulation potential, provided they are sufficiently persistent in environmental and biological systems. Similarly, “Lipinski's Rule of Five” postulates that above a log Kow of 5, poor absorption or permeation is anticipated in a drug discovery setting.[8] Of the 86 compounds on the Canadian DSL with experimental log Kow>5, KOWWIN correctly classified 79 and ALOGPS correctly classified 72. KOWWIN generated 12 false positives (i.e., predicting log Kow>5 when experimental log Kow<5) and 7 false negatives (i.e., predicting log Kow<5 when experimental log Kow>5). ALOGPS generated 8 false positives and 14 false negatives. Thus, KOWWIN appears to be a more conservative screening model for these bioaccumulation and drug discovery criteria.
The Canadian DSL gives 9544 compounds without experimental log Kow values, and for which KOWWIN estimates have been generated. A rudimentary screening of this list to remove some duplicate structures and errors resulted in a reduced set of 9093 compounds. A comparison of KOWWIN and ALOGPS estimated log Kow values for these compounds indicates significant predictive differences between the two programs (Fig. 2), yielding a root mean squared deviation between the methods of 2.68 log Kow units. Modest agreement exists between the programs at estimated log Kow values from -5 to 5, but outside of this range the deviations between the two methods increase up to a maximum difference of 39.3 log Kow units. Of particular interest, there are some compounds whose ALOGPS log
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Fig. 2. Comparison between ALOGPS and KOWWIN estimated log Kow values for compounds on the Canadian DSL without experimental Kow data. A 1:1 line (dashed) is also given.
Kow estimates are <5, but the corresponding KOWWIN log Kow
estimates can range up to >28. In some cases, ALOGPS estimates a log Kow>5, whereas KOWWIN gives a corresponding log Kow estimate of less than -5. Consequently, the differences between the two programs are not restricted to log Kow values that are clear environmental regulatory and/or drug discovery outliers (i.e., where both methods predict log Kow>10 or <0), but for a significant number of compounds where one method predicts a value well below a log Kow of 5, and the other method predicts a value well above this cutoff, and vice versa.
References and Notes
a Ecologica Research, Penticton, British Columbia, Canadab Department of Chemistry, Okanagan College, Penticton, British Columbia, Canada* Corresponding author: [email protected][1] Tetko, I.V.; Bruneau, P. “Application of ALOGPS to predict 1-octanol/water distribution coefficients, log P, and log D, of AstraZeneca in-house database.” J. Pharm. Sci. 2004, 93, 3103-3110.[2] Tetko, I.V.; Poda, G.I. “Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds.” J. Med. Chem. 2004, 47, 5601-5604.[3] Tetko, I.V. “Computing chemistry on the web.” Drug Discov. Today 2005, 10, 1497-1500.[4] Tetko, I.V.; Gasteiger, J.; Todeschini, R.; Mauri, A.; Livingstone, D.; Ertl, P.; Palyulin, V.A.; Radchenko, E.V.; Zefirov, N.S.; Makarenko, A.S.; Tanchuk, V.Y.; Prokopenko, V.V. “Virtual computational chemistry laboratory: Design and description.” J. Comput. Aided Mol. Des. 2005, 19, 453-463.[5] Weininger, D. “SMILES: A chemical language and information system. 1. Introduction to methodology and encoding rules.” J. Chem. Inf. Comp. Sci. 1988, 28, 31-36.[6] Weininger, D.; Weininger, A.; Weininger, J.L. “SMILES. 2. Algorithm for generation of unique SMILES notation.” J. Chem. Inf. Comp. Sci. 1989, 29, 97-101.[7] Wittekindt, C.; Goss, K.U. “Screening the partition behavior of a large number of chemicals with a quantum-chemical software.” Chemosphere 2009, 76, 460-464.[8] Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. “Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.” Adv. Drug Deliv. Rev. 2001, 46, 3-26.
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Appendix Table 1. Comparison between experimentally obtained log Kow values and corresponding KOWWIN and ALOGPS estimates and errors.
KOWWIN ALOGPScompound SMILES expt estimate error estimate errorcystine O=C(O)C(N)CSSCC(N)C(=O)O -5.08 -4.34 0.74 -3.16 1.92ornithine O=C(O)C(N)CCCN -4.22 -3.48 0.74 -3.64 0.58arginine O=C(O)C(N)CCCNC(=N)N -4.20 -4.00 0.20 -3.49 0.71glycine, N-(phosphonomethyl)- OC(=O)CNCP(O)(O)=O -4.00 -4.47 -0.47 -2.43 1.57aspartic acid O=C(O)C(N)CC(=O)O -3.89 -4.32 -0.43 -3.52 0.37asparagine O=C(O)C(N)CC(=O)N -3.82 -4.99 -1.17 -3.36 0.46ethanaminium, 2-chloro-N,N,N-trimethyl-, chloride ClCCN(Cl)(C)(C)C -3.80 -3.44 0.36 -2.98 0.82alpha-glucopyranoside,-fructofuranosyl O(C(C(O)C(O)C1O)CO)C1OC(OC(C
2O)CO)(C2O)CO-3.70 -4.27 -0.57 -2.63 1.07
glutamic acid O=C(O)C(N)CCC(=O)O -3.69 -3.83 -0.14 -3.54 0.15glutamine O=C(O)C(N)CCC(=O)N -3.64 -4.49 -0.85 -3.32 0.32ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, bromide
N(C)(C)(C)(Br)CCOC(=O)C -3.61 -3.45 0.16 -3.34 0.27
benzenesulfinic acid, sodium salt [Na]OS(=O)c1ccccc1 -3.54 -3.04 0.50 0.67 4.21histidine O=C(O)C(N)CC(N=CN1)=C1 -3.32 -3.22 0.10 -2.67 0.65glucose OCC1C(O)C(O)C(O)C(O)O1 -3.24 -2.89 0.35 -2.57 0.67glycine O=C(O)CN -3.21 -3.41 -0.20 -3.34 -0.13butanoic acid, 4-amino- O=C(O)CCCN -3.17 -3.60 -0.43 -2.99 0.18proline, 4-hydroxy-, trans- O=C(O)C(NCC1O)C1 -3.17 -2.69 0.48 -3.31 -0.14ethanaminium, N,N,N-triethyl-, chloride CCN(CC)(CC)(CC)Cl -3.15 -2.22 0.93 -1.24 1.91mannitol OCC(O)C(O)C(O)C(O)CO -3.10 -3.01 0.09 -2.68 0.42serine O=C(O)C(N)CO -3.07 -3.46 -0.39 -3.42 -0.35alanine O=C(O)CCN -3.05 -4.09 -1.04 -3.26 -0.21lysine O=C(O)C(N)CCCCN -3.05 -2.99 0.06 -3.76 -0.71alanine O=C(O)C(N)C -2.96 -2.99 -0.03 -3.05 -0.09hexanoic acid, 6-amino- O=C(O)CCCCCN -2.95 -2.62 0.33 -2.69 0.26threonine O=C(O)C(N)C(O)C -2.94 -3.04 -0.10 -3.01 -0.07glycine, N-glycyl- O=C(NCC(=O)O)CN -2.92 -2.09 0.83 -3.23 -0.31piperidinium, 1,1-dimethyl-, chloride C1CCCCN1(Cl)(C)C -2.82 -2.82 0.00 -3.34 -0.52ethanaminium, N,N,N-triethyl-, bromide CCN(Br)(CC)(CC)CC -2.82 -2.22 0.60 -1.74 1.08glycine, N-methyl- O=C(O)CNC -2.78 -2.94 -0.16 -3.06 -0.28hydrazinecarboxamide NC(=O)NN -2.75 -2.64 0.11 -1.88 0.871,2-benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, hydrochloride
c1cc(O)c(O)cc1C(O)CN(Cl)(H)(H)C(C)C
-2.69 -2.67 0.02 0.27 2.96
benzenesulfonic acid, 3-nitro-, sodium salt [Na]OS(=O)(=O)c1cccc(c1)N(=O)=O -2.61 -3.13 -0.52 1.05 3.66proline O=C(O)C(NCC1)C1 -2.54 -2.15 0.39 -2.71 -0.17cytidine O=C1N=C(N)C=CN1C2OC(CO)C(O)
C2O-2.51 -2.46 0.05 -2.18 0.33
cysteine O=C(O)C(N)CS -2.49 -3.05 -0.56 -2.57 -0.08ribose OCC1OC(O)C(O)C1O -2.32 -2.43 -0.11 -2.65 -0.331,2,3,4-butanetetrol OCC(O)C(O)CO -2.29 -2.11 0.18 -2.03 0.26valine O=C(O)C(N)C(C)C -2.26 -2.08 0.18 -2.29 -0.03tyrosine O=C(O)C(N)Cc(ccc(O)c1)c1 -2.26 -1.76 0.50 -2.39 -0.13benzenemethanaminium, N,N,N-trimethyl-, chloride CN(C)(C)(Cc1ccccc1)Cl -2.17 -2.47 -0.30 -3.05 -0.88hexanoic acid, sodium salt [Na]OC(=O)CCCCC -2.17 -1.76 0.41 1.97 4.141H-purine-2,6,8(3H)-trione, 7,9-dihydro- O=C1NC(=O)NC2=C1NC(=O)N2 -2.17 -1.46 0.71 -1.12 1.05benzenesulfonic acid, 4-amino- O=S(=O)(O)c(ccc(N)c1)c1 -2.16 -2.08 0.08 -1.35 0.81norvaline O=C(O)C(N)CCC -2.11 -2.01 0.10 -2.04 0.07urea O=C(N)N -2.11 -1.56 0.55 -1.78 0.331,2-ethanediamine NCCN -2.04 -1.62 0.42 -1.77 0.27uridine O=C(N(C=CC1(=O))C(OC(C2O)CO)
C2O)N1-1.98 -1.86 0.12 -1.84 0.14
guanosine c1nc2C(=O)NC(N)=Nc2n1C3OC(CO)C(O)C3O
-1.90 -1.71 0.19 -2.06 -0.16
methionine O=C(O)C(N)CCSC -1.87 -2.41 -0.54 -1.85 0.02ascorbic acid O1C(=O)C(O)=C(O)C1C(O)CO -1.85 -1.88 -0.03 -1.58 0.27inosine OCC1OC(C(O)C1O)n2cnc3C(=O)NC
=Nc23-1.85 -1.84 0.01 -1.87 -0.02
2,4,5,6(1H,3H)-pyrimidinetetrone O=C(NC(=O)C(=O)C1(=O))N1 -1.84 -1.04 0.80 -0.85 0.99urea, hydroxy- NC(=O)NO -1.80 -1.68 0.12 -1.83 -0.03acridinium, 3,6-diamino-10-methyl-, chloride Cn2(Cl)c1cc(N)ccc1cc3ccc(N)cc23 -1.78 -2.64 -0.86 -1.67 0.11
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cytidine, 2-deoxy- N1(C2OC(CO)C(O)C2)C(=O)N=C(N)C=C1
-1.77 -1.79 -0.02 -1.93 -0.16
1,2,3-propanetriol OCC(O)CO -1.76 -1.65 0.11 -1.93 -0.174H-imidazol-4-one, 2-amino-1,5-dihydro-1-methyl- O=C(NC(=N)N1C)C1 -1.76 -1.21 0.55 -1.65 0.112(1H)-pyrimidinone, 4-amino- N1C(=O)N=C(N)C=C1 -1.73 -1.47 0.26 -1.53 0.20inosine, 2-deoxy- OCC1OC(CC1O)n2cnc3C(=O)NC=N
c23-1.71 -1.18 0.53 -1.67 0.04
isoleucine O=C(O)C(N)C(CC)C -1.70 -1.59 0.11 -1.73 -0.031,3-propanediol, 2,2-bis(hydroxymethyl)- OCC(CO)(CO)CO -1.69 -1.77 -0.08 -1.92 -0.231,2,3-propanetricarboxylic acid, 2-hydroxy-, ammonium salt
O=C(C(CC(=O)O)(CC(=O)O)O)O -1.64 -1.67 -0.03 -1.33 0.31
benzenesulfonic acid, 3-(diethylamino)-, sodium salt
CCN(CC)c1cccc(c1)S(O[Na])(=O)=O -1.60 -1.79 -0.19 2.44 4.04
pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
c1ccccn1CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4csc(N)n4)=NOC(C)(C)C(=O)O)C3SC2
-1.60 1.15 2.75 1.34 2.94
acetamide, n-hydroxy- CC(=O)NO -1.59 -1.29 0.30 -1.46 0.136H-purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-
N1C(N)=Nc2n(COCCO)cnc2C1=O -1.56 -1.70 -0.14 -1.45 0.11
leucine O=C(O)C(N)CC(C)C -1.52 -1.59 -0.07 -1.82 -0.30formamide O=CN -1.51 -1.61 -0.10 -1.53 -0.02uridine, 2-deoxy- O=C(N(C=CC1(=O))C(OC(C2O)CO)
C2)N1-1.51 -1.19 0.32 -1.49 0.02
piperazine N(CCNC1)C1 -1.50 -0.80 0.70 -1.16 0.341,3-propanediol, 2-ethyl-2-(hydroxymethyl)- OCC(CC)(CO)CO -1.48 0.19 1.67 -0.76 0.722,4,6(1H,3H,5H)-pyrimidinetrione O=C(NC(=O)CC1(=O))N1 -1.47 -1.25 0.22 -1.12 0.35riboflavin Cc1c(C)cc2N=C3C(=O)NC(=O)N=C3
N(CC(O)C(O)C(O)CO)c2c1-1.46 -1.05 0.41 -1.05 0.41
glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
-1.45 -1.61 -0.16 -1.71 -0.26
phenylalanine O=C(O)C(N)Cc(cccc1)c1 -1.44 -1.28 0.16 -1.35 0.09ethanol, 2,2-iminobis- OCCNCCO -1.43 -1.71 -0.28 -1.41 0.02benzoic acid, 2-hydroxy-, monosodium salt Oc1ccccc1C(=O)O[Na] -1.43 -1.49 -0.06 1.36 2.791,4-piperazinedipropanamine N(CCN(C1)CCCN)(C1)CCCN -1.43 -1.35 0.08 -0.67 0.761,3-propanediamine NCCCN -1.43 -1.13 0.30 -1.41 0.02methane, sulfonylbis- O=S(=O)(C)C -1.41 -1.11 0.30 -0.95 0.46sodium caprylate [Na]OC(=O)CCCCCCC -1.38 -0.78 0.60 3.15 4.531,2-benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-
OC(c(ccc(O)c1O)c1)CNC -1.37 -0.69 0.68 -0.82 0.55
1,3,5-triazine-2,4,6-triamine n(c(nc(n1)N)N)c1N -1.37 -0.38 0.99 -0.69 0.681,2-ethanediol OCCO -1.36 -1.20 0.16 -1.53 -0.17methane, sulfinylbis- O=S(C)C -1.35 -1.22 0.13 -1.09 0.262,3-butanedione O=C(C(=O)C)C -1.34 -1.34 0.00 0.07 1.41propanenitrile, 3,3-iminobis- C(#N)CCNCCC(#N) -1.34 -1.15 0.19 -0.32 1.02ethanol, 2-amino- OCCN -1.31 -1.61 -0.30 -1.53 -0.22cytidine, 2,3-dideoxy- O1C(CO)CCC1N2C(=O)N=C(N)C=C
2-1.30 -1.72 -0.42 -1.29 0.01
guanosine, 2-deoxy- O1C(CO)C(O)CC1n2c3N=C(N)NC(=O)c3nc2
-1.30 -1.04 0.26 -1.75 -0.45
butanedioic acid, hydroxy- O=C(O)CC(O)C(=O)O -1.26 -1.68 -0.42 -0.87 0.39galactopyranoside, 1-methylethyl 1-thio- O1C(CO)C(O)C(O)C(O)C1SC(C)C -1.26 -1.25 0.01 -1.11 0.15acetamide O=C(N)C -1.26 -1.16 0.10 -1.10 0.161,2-benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]- c1cc(O)c(O)cc1C(O)CN -1.24 -1.16 0.08 -1.40 -0.16inosine, 2,3-dideoxy- O1C(CO)CCC1N2c3ncnc(O)c3N=C2 -1.24 -0.47 0.77 -0.99 0.25glucopyranoside, 2-(hydroxymethyl)phenyl O(C(C(O)C(O)C1O)CO)C1Oc(c(ccc2
)CO)c2-1.22 -1.41 -0.19 -1.15 0.07
benzenesulfonamide, 4-amino-N-(aminoiminomethyl)-
c1cc(N)ccc1S(=O)(=O)NC(=N)N -1.22 -1.07 0.15 -0.55 0.67
1-naphthalenesulfonic acid, 2-amino- O=S(=O)(O)c(c(c(ccc1)cc2)c1)c2N -1.16 -0.91 0.25 -0.75 0.41guanidine, cyano- NC(=NC(#N))N -1.15 -1.26 -0.11 -1.02 0.139H-purin-6-amine, 9-alpha-ribofuranosyl- OCC3C(C(C(O3)N1C=Nc2c1ncnc2N
)O)O-1.11 -1.38 -0.27 -1.21 -0.10
6H-purin-6-one, 1,7-dihydro- N1C=Nc2nc[nH]c2C1(=O) -1.11 -1.19 -0.08 -1.15 -0.04acetic acid, hydroxy- O=C(O)CO -1.11 -1.07 0.04 -1.02 0.09thiourea NC(=S)N -1.08 -1.31 -0.23 -1.07 0.01
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2,4(1H,3H)-pyrimidinedione N1C(=O)NC(=O)C=C1 -1.07 -0.87 0.20 -1.20 -0.13tryptophan O=C(O)C(N)CC(c(c(N1)ccc2)c2)=C1 -1.06 -1.22 -0.16 -1.10 -0.04adenosine n1cnc2n(C3OC(CO)C(O)C3(O))cnc2
c1N-1.05 -1.38 -0.33 -1.21 -0.16
tryptophan O=C(O)C(N)Cc(c(c(n1)ccc2)c2)c1 -1.05 -1.22 -0.17 -1.10 -0.05acetamide, N-methyl- O=C(NC)C -1.05 -0.70 0.35 -1.06 -0.011,3-propanediol OCCCO -1.04 -0.71 0.33 -1.18 -0.143-quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
C1CNCCN1c2cc3N(CC)C=C(C(=O)O)C(=O)c3cc2F
-1.03 -0.31 0.72 -0.47 0.56
formamide, N,N-dimethyl- O=CN(C)C -1.01 -0.93 0.08 -0.77 0.24ethanol, 2,2,2-nitrilotris- OCCN(CCO)CCO -1.00 -2.48 -1.48 -1.38 -0.38uridine, 2 ,3-dideoxy- O1C(CO)CCC1N2C(=O)NC(=O)C=C
2-1.00 -1.12 -0.12 -1.06 -0.06
butanedinitrile C(#N)CCC(#N) -0.99 -0.63 0.36 -0.75 0.24formamide, N-methyl- O=CNC -0.97 -1.14 -0.17 -1.31 -0.34benzenepropanoic acid, beta-(aminomethyl)-4-chloro-
c1cc(Cl)ccc1C(CN)CC(=O)O -0.96 -1.32 -0.36 -0.82 0.14
2-propanol, 1-amino- OC(CN)C -0.96 -1.19 -0.23 -1.03 -0.07acetamide, N-[(4-aminophenyl)sulfonyl]- O=C(NS(=O)(=O)c(ccc(N)c1)c1)C -0.96 -0.60 0.36 0.15 1.11oxiranemethanol O(C1CO)C1 -0.95 -1.09 -0.14 -0.93 0.022,5-pyrrolidinedione, 1-methyl- CN1C(=O)CCC1(=O) -0.95 -0.64 0.31 -0.70 0.25ethanol, 2-(methylamino)- OCCNC -0.94 -1.15 -0.21 -1.05 -0.11propanenitrile, 3-hydroxy- C(#N)CCO -0.94 -1.12 -0.18 -0.98 -0.04thymidine O=C(N(C=C(C1(=O))C)C(OC(C2O)C
O)C2)N1-0.93 -0.64 0.29 -1.32 -0.39
1,2-propanediol OCC(O)C -0.92 -0.78 0.14 -1.10 -0.182,3-butanediol OC(C(O)C)C -0.92 -0.36 0.56 -0.59 0.336H-purin-6-one, 2-amino-1,7-dihydro- N1C(N)=Nc2nc[nH]c2C1(=O) -0.91 -1.05 -0.14 -0.97 -0.062-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, [4S-(4-alpha,4a-alpha,5-alpha,5a-alpha,6 ,12a-alpha)]-
O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4)C)C3(=O))C2O)C1(=O)
-0.90 -2.87 -1.97 -0.99 -0.09
guanidine, nitro- N(=O)(=O)NC(=N)N -0.89 -1.72 -0.83 -0.97 -0.08galactopyranoside, phenyl O1C(CO)C(O)C(O)C(O)C1Oc2ccccc
2-0.89 -0.50 0.39 -0.64 0.25
glycine, N-(4-aminobenzoyl)- O=C(NCC(=O)O)c(ccc(N)c1)c1 -0.89 -0.46 0.43 0.00 0.89morpholine O(CCNC1)C1 -0.86 -0.56 0.30 -0.75 0.111H-1,2,4-triazol-3-amine n1nc(N)nc1 -0.86 -0.47 0.39 -0.89 -0.032-pyrrolidinone O=C(NCC1)C1 -0.85 -0.32 0.53 -0.90 -0.053,6-pyridazinedione, 1,2-dihydro- C1=CC(=O)NNC1(=O) -0.84 -0.89 -0.05 -1.44 -0.601,4-butanediol OCCCCO -0.83 -0.22 0.61 -0.63 0.204-pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-
O=C1NC(=O)NC(C(=O)O)=C1 -0.83 -0.11 0.72 -0.89 -0.06
2-propanol, 1,1-iminobis- OC(C)CNCC(O)C -0.82 -0.88 -0.06 -0.40 0.42propanedioic acid O=C(O)CC(=O)O -0.81 -1.25 -0.44 -0.60 0.212-butene-1,4-diol OCC=CCO -0.81 -0.43 0.38 -0.64 0.17galactopyranoside, 2-nitrophenyl N(=O)
(=O)c1ccccc1OC2C(O)C(O)C(O)C(CO)O2
-0.78 -0.68 0.10 -0.58 0.20
ethanol, 2-methoxy- O(CCO)C -0.77 -0.91 -0.14 -0.78 -0.01methanol OC -0.77 -0.63 0.14 -1.38 -0.613,4-pyridinedimethanol, 5-hydroxy-6-methyl- n(c(c(O)c(c1CO)CO)C)c1 -0.77 -0.56 0.21 -0.57 0.20acetamide,N,N-dimethyl- O=C(N(C)C)C -0.77 -0.49 0.28 -0.59 0.18thiophene, tetrahydro-, 1,1-dioxide O=S(=O)(CCC1)C1 -0.77 -0.24 0.53 -0.65 0.12acetic acid, cyano- O=C(O)CC(#N) -0.76 -0.76 0.00 -0.46 0.301H-purine-2,6-dione, 3,7-dihydro- N1C(=O)Nc2nc[nH]c2C1(=O) -0.73 -1.15 -0.42 -0.65 0.08propanoic acid, 2-hydroxy- O=C(O)C(O)C -0.72 -0.65 0.07 -0.79 -0.074-pyridinecarboxylic acid, hydrazide NNC(=O)c1ccncc1 -0.70 -0.81 -0.11 -0.71 -0.011H-imidazole-4-ethanamine C1=NC=C(CCN)N1 -0.70 -0.73 -0.03 -0.88 -0.181,3-propanediol, 2-(bromomethyl)-2-(hydroxymethyl)-
OCC(CBr)(CO)CO -0.70 0.04 0.74 -0.94 -0.24
1,4,7,10,13,16-hexaoxacyclooctadecane O(CCOCCOCCOCCOCCOC1)C1 -0.68 -1.42 -0.74 -0.39 0.292-propenamide O=C(N)C=C -0.67 -0.81 -0.14 -0.65 0.022-imidazolidinethione N(C(=S)NC1)C1 -0.66 -0.49 0.17 -1.07 -0.412H-1-benzopyran-2-one, 7-galactopyranosyloxy-4-methyl-
O=C(Oc(c(C=1C)ccc2OC(OC(C(O)C3O)CO)C3O)c2)C1
-0.66 -0.43 0.23 -0.34 0.32
phosphoric acid, trimethyl ester O=P(OC)(OC)OC -0.65 -0.60 0.05 -0.61 0.04
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propanimidamide, 3-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)-
NS(=O)(=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1
-0.64 -0.65 -0.01 -0.20 0.44
2(3H)-furanone, dihydro- O=C(OCC1)C1 -0.64 -0.31 0.33 -0.11 0.53ethanol, 2,2-thiobis- OCCSCCO -0.63 -0.62 0.01 -0.65 -0.02benzenesulfonamide, 4-amino- O=S(=O)(N)c(ccc(N)c1)c1 -0.62 -0.55 0.07 -0.16 0.46adenosine, 3-deoxy- c12N=CN(C3OC(CO)CC3O)c1ncnc2
N-0.61 -0.91 -0.30 -0.85 -0.24
phosphonic acid, methyl-, dimethyl ester O=P(OC)(OC)C -0.61 -0.59 0.02 -0.58 0.03propanedinitrile C(#N)CC(#N) -0.60 -0.60 0.00 -0.84 -0.24thymidine, 3-deoxy- O1C(CO)CCC1N2C(=O)NC(=O)C(C)
=C2-0.60 -0.58 0.02 -0.86 -0.26
butanedioic acid O=C(O)CCC(=O)O -0.59 -0.75 -0.16 -0.53 0.06galactopyranoside, 4-nitrophenyl O1C(CO)C(O)C(O)C(O)C1Oc2ccc(N
(=O)(=O))cc2-0.59 -0.68 -0.09 -0.63 -0.04
5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-
c1nnnn1CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23
-0.58 -2.19 -1.61 -0.40 0.18
1H-1,2,4-triazole n1ncnc1 -0.58 -0.76 -0.18 -0.78 -0.20methanamine NC -0.57 -0.64 -0.07 -1.06 -0.49adenosine, 2-deoxy- c1nc2c(N)ncnc2n1C3OC(CO)C(O)C
3-0.55 -0.71 -0.16 -0.95 -0.40
4H-pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro- c1nc(O)c2cnnc2n1 -0.55 -0.55 0.00 -0.41 0.14ethanol, 2-(2-ethoxyethoxy)- O(CCOCC)CCO -0.54 -0.69 -0.15 -0.16 0.38formic acid O=CO -0.54 -0.46 0.08 -0.47 0.07acetamide, 2-chloro- O=C(N)CCl -0.53 -0.58 -0.05 -0.67 -0.141,4-butanediol, dimethanesulfonate CS(=O)(=O)OCCCCOS(C)(=O)=O -0.52 -0.68 -0.16 -0.90 -0.38urea, dimethyl- CNC(=O)NC -0.49 -0.62 -0.13 -1.27 -0.78pentanoic acid, 4-oxo- O=C(O)CCC(=O)C -0.49 -0.49 0.00 -0.14 0.351,4,7,10,13-pentaoxacyclopentadecane O(CCOCCOCCOCCOC1)C1 -0.48 -1.14 -0.66 -0.40 0.082-butenedioic acid (Z)- O=C(O)C=CC(=O)O -0.48 0.05 0.53 0.21 0.69glucopyranoside, 4-nitrophenyl O=N(=O)c(ccc(OC(OC(C(O)C1O)CO
)C1O)c2)c2-0.44 -0.68 -0.24 -0.63 -0.19
4H-1-benzopyran-4-one, 7-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)--d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-
O4C(C)C(O)C(O)C(O)C4OC5C(O)C(O)C(CO)OC5Oc1cc(O)c2C(=O)CC(c3ccc(O)cc3)Oc2c1
-0.44 -0.52 -0.08 -0.24 0.20
1-naphthalenesulfonic acid, 4-hydroxy-, monosodium salt
c12c(S(=O)(=O)O)ccc(O)c1cccc2 -0.44 -0.47 -0.03 -0.60 -0.16
1,3,5-trioxane O(COCO1)C1 -0.43 -0.56 -0.13 -0.95 -0.522-propyn-1-amine C(#C)CN -0.43 -0.43 0.00 -0.72 -0.29benzamide, 4-amino- O=C(N)c(ccc(N)c1)c1 -0.41 -0.18 0.23 0.02 0.431,3-dioxolan-2-one, 4-methyl- O=C(OCC1C)O1 -0.41 0.08 0.49 0.13 0.54piperazine, 1,4-dimethyl- N(CCN(C1)C)(C1)C -0.40 -0.38 0.02 -0.01 0.392-propyn-1-ol OCC#C -0.38 -0.42 -0.04 -0.70 -0.32methanamine, N-methyl- N(C)C -0.38 -0.17 0.21 -0.53 -0.152-pyrrolidinone, 1-methyl- O=C1CCCN1C -0.38 -0.11 0.27 -0.72 -0.34adenosine, 2-chloro- c12ncn(C3OC(CO)C(O)C3O)c1nc(Cl
)nc2N-0.37 -0.73 -0.36 -0.28 0.09
3-pyridinecarboxamide O=C(N)c(cccn1)c1 -0.37 -0.45 -0.08 -0.45 -0.081,3-dioxolane O(CCO1)C1 -0.37 -0.31 0.06 -0.61 -0.24ethane, 1,1-oxybis[2-methoxy-] O(CCOC)CCOC -0.36 -0.48 -0.12 0.12 0.48propanoic acid, 2-hydroxy-2-methyl- O=C(O)C(O)(C)C -0.36 -0.20 0.16 -0.37 -0.01methane, nitro- N(=O)(=O)C -0.35 -0.04 0.31 -0.17 0.182H-imidazole-2-thione, 1,3-dihydro-1-methyl- S=C1NC=CN1C -0.34 -0.49 -0.15 -0.38 -0.04acetaldehyde O=CC -0.34 -0.17 0.17 -0.01 0.33acetonitrile C(#N)C -0.34 -0.15 0.19 -0.04 0.301,3-benzenediamine Nc(cccc1N)c1 -0.33 -0.39 -0.06 0.01 0.34morpholine, 4-methyl- O(CCN(C1)C)C1 -0.33 -0.35 -0.02 -0.14 0.19ethanol, 2-methoxy- O(CCO)CC -0.32 -0.42 -0.10 -0.28 0.04hexanedinitrile C(#N)CCCCC(#N) -0.32 0.35 0.67 -0.14 0.18ethanol OCC -0.31 -0.14 0.17 -0.40 -0.091,4-benzenediamine Nc(ccc(N)c1)c1 -0.30 -0.39 -0.09 -0.01 0.29oxirane O(C1)C1 -0.30 -0.05 0.25 -0.47 -0.17uridine, 5-bromo-2-deoxy- C1=C(Br)C(=O)NC(=O)N1C2OC(CO
)C(O)C2-0.29 -0.80 -0.51 -0.97 -0.68
pentanedioic acid O=C(O)CCCC(=O)O -0.29 -0.26 0.03 -0.25 0.041H-pyrrole-2,5-dione N1C(=O)C=CC1(=O) -0.29 -0.12 0.17 -0.78 -0.49
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butanedioic acid, 2,3-dihydroxy-, diethyl ester O=C(OCC)C(O)C(O)C(=O)OCC -0.29 -0.08 0.21 -0.57 -0.282,2-bioxirane C1OC1C2CO2 -0.28 -0.58 -0.30 -0.36 -0.082,5-hexanedione O=C(CCC(=O)C)C -0.27 -0.81 -0.54 0.28 0.551,4-dioxane O(CCOC1)C1 -0.27 -0.32 -0.05 -0.23 0.04ethanethioamide NC(=S)C -0.26 -0.83 -0.57 -0.30 -0.04acetamide, N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]-
CC(=O)Nc1nnc(S(=O)(=O)N)s1 -0.26 -0.72 -0.46 -0.39 -0.13
pyrazine n(ccnc1)c1 -0.26 -0.06 0.20 -0.29 -0.03adenosine, 2 ,3-dideoxy- O1C(CO)CCC1N2c3ncnc(N)c3N=C2 -0.25 -0.65 -0.40 -0.53 -0.282-propanone O=C(C)C -0.24 -0.24 0.00 -0.29 -0.052-propenoic acid, 2-hydroxyethyl ester O=C(OCCO)C=C -0.21 -0.25 -0.04 0.04 0.25ethane, 1,2-dimethoxy- O(CCOC)C -0.21 -0.21 0.00 0.03 0.24benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, monohydrochloride
Nc1ccc(cc1)C(=C2C=CC(=N(H)(H)Cl)C=C2)c3ccc(N)cc3
-0.21 -0.11 0.10 2.00 2.21
acetamide, 2-iodo- O=C(N)CI -0.19 -0.08 0.11 -0.03 0.16alpha-galactopyranoside, 4-nitrophenyl O1C(Oc2ccc(N(=O)
(=O))cc2)C(O)C(O)C(O)C1CO-0.18 -0.68 -0.50 -0.63 -0.45
ethanedioic acid, dimethyl ester O=C(OC)C(=O)OC -0.17 -0.58 -0.41 0.01 0.181,4-dithiin, 2,3-dihydro-5,6-dimethyl-, 1,1,4,4-tetraoxide
CC1=C(C)S(=O)(=O)CCS1(=O)=O -0.17 0.04 0.21 -0.93 -0.76
acetic acid O=C(O)C -0.17 0.09 0.26 -0.12 0.055-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-
CON=C(C(=O)NC2C1SCC(=C(N1C2=O)C(O)=O)COC(N)=O)c3ccco3
-0.16 0.29 0.45 -0.24 -0.08
morphinan-6-one, 4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, hydrochloride, (5-alpha)-
COc1ccc2CC4N(H)(Cl)(C)CCC35C(Oc1c23)C(=O)CCC45O
-0.15 -0.63 -0.48 -0.01 0.14
carbamic acid, ethyl ester O=C(OCC)N -0.15 -0.02 0.13 -0.14 0.01benzenesulfonic acid, hydrazide O=S(=O)(NN)c(cccc1)c1 -0.14 0.01 0.15 0.26 0.40pentanoic acid, 4-oxo-, methyl ester CC(=O)CCC(=O)OC -0.13 -0.20 -0.07 -0.17 -0.04ethanamine NCC -0.13 -0.15 -0.02 -0.20 -0.07propanamide, N,N-dimethyl- O=C(N(C)C)CC -0.11 0.01 0.12 -0.06 0.051H-purin-6-amine n(c(c(ncn1)c1n2)N)c2 -0.09 -0.73 -0.64 -0.38 -0.29benzenesulfonamide, 4-amino-N-2-pyrimidinyl- n1c(NS(=O)(=O)c2ccc(N)cc2)nccc1 -0.09 -0.34 -0.25 0.25 0.341H-imidazole N1C=NC=C1 -0.08 0.06 0.14 -0.21 -0.136H-purine-6-thione, 2-amino-1,7-dihydro- N1C(N)=Nc2ncnc2C1=S -0.07 -0.31 -0.24 -0.73 -0.662H-1,2,4-benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-, 1,1-dioxide
O=S(=O)(N)c(c(cc(NCNS1(=O)=O)c12)Cl)c2
-0.07 -0.10 -0.03 -0.16 -0.09
1H-imidazole, 1-methyl- N(C=CN1C)=C1 -0.06 0.61 0.67 -0.18 -0.12propanedioic acid, dimethyl ester O=C(OC)CC(=O)OC -0.05 -0.09 -0.04 0.08 0.132-pyrrolidinone, 1-ethyl- O=C(N(CC1)CC)C1 -0.04 0.38 0.42 0.13 0.172-oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-
O=C(OCC1)N1N=Cc(oc(N(=O)(=O))c2)c2
-0.04 1.02 1.06 0.49 0.53
2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-
CC3C2C(O)C1C(N(C)C)C(=C(C(N)=O)C(=O)C1(O)C(=C2C(=O)c4c(O)cccc34)O)O
-0.02 -1.36 -1.34 -0.72 -0.70
1H-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl- CN1C(=O)N(C)c2ncnc2C1(=O) -0.02 -0.39 -0.37 -0.26 -0.241H-imidazole-1-ethanol, 2-methyl-5-nitro- Cc1ncc(N(=O)=O)n1CCO -0.02 0.00 0.02 -0.15 -0.135-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-
COC3(NC(=O)Cc1cccs1)C2SCC(=C(N2C3=O)C(O)=O)COC(N)=O
-0.02 0.22 0.24 0.22 0.24
2-propenal O=CC=C -0.01 0.19 0.20 0.18 0.19methane, dimethoxy- O(COC)C 0.00 -0.19 -0.19 -0.37 -0.376H-purine-6-thione, 1,7-dihydro- n1cnc2ncnc2c1S 0.01 -0.13 -0.14 0.04 0.03formic acid, methyl ester O=COC 0.03 -0.17 -0.20 -0.31 -0.34ethanol, 2-chloro- OCCCl 0.03 0.11 0.08 0.00 -0.032-propen-1-amine NCC=C 0.03 0.21 0.18 -0.43 -0.46oxirane, methyl- O(C1C)C1 0.03 0.37 0.34 0.04 0.01phenol, 4-amino- Oc(ccc(N)c1)c1 0.04 0.24 0.20 0.47 0.43ethanol, 2-(1-methylethoxy)- O(C(C)C)CCO 0.05 0.00 -0.05 0.06 0.01thymidine, 3-azido-3-deoxy- C1=C(C)C(=O)NC(=O)N1C2OC(CO)
C(N=N#N)C20.05 0.23 0.18 -0.10 -0.15
2-propanol OC(C)C 0.05 0.28 0.23 0.04 -0.01benzenesulfonamide, 4-amino-N-2-thiazolyl- c1cc(N)ccc1S(=O)(=O)Nc2nccs2 0.05 0.72 0.67 0.88 0.83heptanedinitrile C(#N)CCCCCC(#N) 0.05 0.84 0.79 0.29 0.24ethanedinitrile C(#N)C(#N) 0.07 0.07 0.00 -0.65 -0.72acetamide, N-(4-aminophenyl)- O=C(Nc(ccc(N)c1)c1)C 0.08 0.18 0.10 0.14 0.06
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isoxazole n1occc1 0.08 0.21 0.13 0.38 0.30hexanedioic acid O=C(O)CCCCC(=O)O 0.08 0.23 0.15 0.13 0.05benzamide, N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]-
CNNCc1ccc(cc1)C(=O)NC(C)C 0.08 1.29 1.21 0.53 0.45
4H-pyran-4-one, 3-hydroxy-2-methyl- O1C(C)=C(O)C(=O)C=C1 0.09 -0.19 -0.28 -0.24 -0.33acetic acid, mercapto- O=C(O)CS 0.09 0.03 -0.06 0.09 0.00thiourea, trimethyl- N(C(N(C)C)=S)C 0.10 -0.17 -0.27 0.08 -0.021H-purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
N(=O)(=O)c1ncn(C)c1Sc2ncnc3ncnc23
0.10 -0.09 -0.19 0.84 0.74
methane, oxybis- O(C)C 0.10 0.07 -0.03 -0.16 -0.263-pyridinamine n(cccc1N)c1 0.11 -0.11 -0.22 0.18 0.072-pyridineethanol n(c(ccc1)CCO)c1 0.12 0.38 0.26 0.45 0.331,3-benzenediamine, 4-methyl- Nc(c(ccc1N)C)c1 0.14 0.16 0.02 0.37 0.23benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-
O=S(=O)(Nc(nccc1C)n1)c(ccc(N)c2)c2
0.14 0.21 0.07 0.44 0.30
1,2-benzenediamine Nc(c(N)ccc1)c1 0.15 0.16 0.01 -0.08 -0.23benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
CC(C)NCC(O)COc1ccc(CC(=O)(N))cc1
0.16 -0.03 -0.19 0.57 0.41
methanamine, N,N-dimethyl- N(C)(C)C 0.16 0.04 -0.12 -0.14 -0.30propanenitrile C(#N)CC 0.16 0.35 0.19 -0.01 -0.171,3,5-benzenetriol Oc(cc(O)cc1O)c1 0.16 0.55 0.39 0.25 0.092-propen-1-ol OCC=C 0.17 0.21 0.04 -0.03 -0.20acetic acid, methyl ester O=C(OC)C 0.18 0.37 0.19 0.18 0.00ethane, nitro- N(=O)(=O)CC 0.18 0.45 0.27 0.45 0.27propanenitrile, 3-chloro- C(#N)CCCl 0.18 0.60 0.42 0.41 0.23urea, tetramethyl- O=C(N(C)C)N(C)C 0.19 -0.20 -0.39 -0.06 -0.25ethanone, 1-pyrazinyl- O=C(c(nccn1)c1)C 0.20 -0.38 -0.58 -0.15 -0.352,5-cyclohexadiene-1,4-dione O=C1C=CC(=O)C=C1 0.20 0.25 0.05 0.21 0.01phenol, 3-amino- Oc(cccc1N)c1 0.21 0.24 0.03 0.43 0.22pyrazine, methyl- n(ccnc1C)c1 0.21 0.49 0.28 0.19 -0.02acetic acid, chloro- O=C(O)CCl 0.22 0.34 0.12 0.18 -0.04adenosine, N-benzoyl-2-deoxy- O1C(CO)C(O)CC1N2c3ncnc(NC(=O)
c4ccccc4)c3N=C20.22 0.69 0.47 0.29 0.07
2-butenedioic acid (Z)-, dimethyl ester O=C(OC)C=CC(=O)OC 0.22 1.21 0.99 0.45 0.23hydrazinecarboxamide, 2-[(5-nitro-2-furanyl)methylene]-
O=C(N)NN=Cc(oc(N(=O)(=O))c1)c1 0.23 0.23 0.00 0.23 0.00
formic acid, ethyl ester O=COCC 0.23 0.32 0.09 0.38 0.15methanesulfonamide, N-[4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]phenyl]-
c1cc(S(=O)(=O)C)ccc1C(O)CNC(C)C 0.24 -0.26 -0.50 0.19 -0.05
gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1-alpha,2 ,4a-alpha,4b ,10 )-
O=C(OC(C1C(C2(CC(O)(C3=C)CC4)C3)C(=O)O)(C24)C=CC5O)C15C
0.24 0.45 0.21 0.66 0.42
1H-imidazole, 2-methyl- N(C=CN1)=C1C 0.24 0.61 0.37 0.36 0.12butanoic acid, 3-oxo-, ethyl ester O=C(OCC)CC(=O)C 0.25 -0.20 -0.45 0.19 -0.06methane, trimethoxy- O(C(OC)OC)C 0.25 -0.03 -0.28 -0.23 -0.482-propenenitrile C(#N)C=C 0.25 0.21 -0.04 0.20 -0.051-propanol OCCC 0.25 0.35 0.10 0.21 -0.041,2,3-propanetriol, triacetate O=C(OCC(OC(=O)C)COC(=O)C)C 0.25 0.36 0.11 0.40 0.154-pyridinamine n(ccc(N)c1)c1 0.26 -0.11 -0.37 0.08 -0.182-propanamine NC(C)C 0.26 0.27 0.01 -0.05 -0.31benzamide, N-hydroxy- O=C(NO)c(cccc1)c1 0.26 0.61 0.35 0.17 -0.093-butyn-2-ol, 2-methyl- OC(C#C)(C)C 0.28 0.45 0.17 0.08 -0.202-furanmethanol C1=C(CO)OC=C1 0.28 0.45 0.17 0.25 -0.032-butanone O=C(CC)C 0.29 0.26 -0.03 0.41 0.121,2-ethanediamine, N,N,N,N-tetramethyl- N(CCN(C)C)(C)C 0.30 -0.26 -0.56 0.33 0.03benzenesulfonamide O=S(=O)(N)c(cccc1)c1 0.31 0.37 0.06 0.32 0.011H-imidazole, 1,2-dimethyl-5-nitro- Cc1ncc(N(=O)(=O))n1C 0.31 0.97 0.66 -0.01 -0.324-pyridinecarboxylic acid O=C(O)c(ccnc1)c1 0.32 0.69 0.37 0.28 -0.04propanoic acid O=C(O)CC 0.33 0.58 0.25 0.31 -0.02benzeneacetic acid, 4-hydroxy-3-methoxy- O=C(O)Cc(ccc(O)c1OC)c1 0.33 0.77 0.44 1.02 0.69acetamide, N,N-diethyl- O=C(N(CC)CC)C 0.34 0.50 0.16 0.50 0.16l-proline, 1-(3-mercapto-2-methyl-1-oxopropyl)- CC(CS)C(=O)N1CCCC1C(=O)(O) 0.34 0.84 0.50 1.02 0.682-propenoic acid, 2-hydroxypropyl ester O=C(OCC(O)C)C=C 0.35 0.17 -0.18 0.40 0.05formaldehyde O=C 0.35 0.35 0.00 -0.68 -1.03butanedioic acid, dimethyl ester O=C(OC)CCC(=O)OC 0.35 0.40 0.05 0.20 -0.152-propenoic acid O=C(O)C=C 0.35 0.44 0.09 0.46 0.112-propanol, 2-methyl- OC(C)(C)C 0.35 0.73 0.38 0.70 0.35
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pyrimidine, 2-chloro- C1=CN=C(Cl)N=C1 0.36 0.58 0.22 0.86 0.503-pyridinecarboxylic acid O=C(O)c(cccn1)c1 0.36 0.69 0.33 0.29 -0.072-pyrrolidinone, 1-ethenyl- O=C(N(C=C)CC1)C1 0.37 0.25 -0.12 -0.11 -0.482-furanmethanamine C1=C(CN)OC=C1 0.37 0.44 0.07 -0.43 -0.80ethyne C#C 0.37 0.50 0.13 -0.03 -0.402,5-pyrrolidinedione, 3-ethyl-3-methyl- CCC1(C)CC(=O)NC1=O 0.38 0.51 0.13 0.10 -0.283H-pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-
c1ccccc1N2C(=O)C=C(C)N2C 0.38 0.59 0.21 1.18 0.80
2-thiazolamine s1c(N)ncc1 0.38 0.83 0.45 0.33 -0.05ethane, 1,1-oxybis[2-ethoxy-] O(CCOCC)CCOCC 0.39 0.50 0.11 0.64 0.252,4-pentanedione O=C(CC(=O)C)C 0.40 0.05 -0.35 -0.20 -0.60guanidine, N-cyano-N-methyl-N-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-
CNC(NCCSCC1NC=NC=1C)=NC(#N)
0.40 0.57 0.17 0.42 0.02
2-propanamine, 2-methyl- NC(C)(C)C 0.40 0.72 0.32 0.81 0.41guanidine, N,N,N,N-tetramethyl- N=C(N(C)C)N(C)C 0.41 -0.28 -0.69 -0.23 -0.64ethanol, 2,2,2-trifluoro- FC(F)(F)CO 0.41 0.27 -0.14 0.61 0.202-furancarboxaldehyde O=CC(OC=C1)=C1 0.41 0.83 0.42 0.43 0.02ethanone, 1-(3-pyridinyl)- O=C(c(cccn1)c1)C 0.43 0.49 0.06 0.45 0.024-pyridinecarboxaldehyde O=Cc(ccnc1)c1 0.43 0.52 0.09 0.16 -0.27propanoic acid, 3-mercapto- O=C(O)CCS 0.43 0.52 0.09 0.34 -0.092-pyridinecarboxaldehyde O=Cc(nccc1)c1 0.44 0.52 0.08 0.54 0.10thiazole s1cncc1 0.44 0.99 0.55 0.89 0.457-oxabicyclo[4.1.0]heptane, 3-oxiranyl- O(C1C(CC(O2)C2C3)C3)C1 0.44 1.13 0.69 0.85 0.412-pyridinecarbonitrile C(#N)c(nccc1)c1 0.45 0.35 -0.10 0.59 0.14oxirane, (chloromethyl)- O(C1CCl)C1 0.45 0.63 0.18 0.35 -0.10phosphonic acid, bis(1-methylethyl) ester O=P(OC(C)C)OC(C)C 0.45 0.68 0.23 0.93 0.482-butenedioic acid (E)- O=C(O)C=CC(=O)O 0.46 0.05 -0.41 0.21 -0.25acetamide, N-(4-hydroxyphenyl)- O=C(Nc(ccc(O)c1)c1)C 0.46 0.27 -0.19 0.51 0.05pyrrolidine N(CCC1)C1 0.46 0.70 0.24 0.16 -0.30propanenitrile, 2-methyl- N#CC(C)C 0.46 0.76 0.30 0.50 0.04furan, tetrahydro- O(CCC1)C1 0.46 0.94 0.48 0.35 -0.112-propenoic acid, 2-methyl-, 2-hydroxyethyl ester O=C(OCCO)C(=C)C 0.47 0.30 -0.17 0.27 -0.20benzenesulfonamide, N-hydroxy- O=S(=O)(NO)c(cccc1)c1 0.48 0.25 -0.23 0.28 -0.201-propanamine NCCC 0.48 0.34 -0.14 0.31 -0.17ethanamine, N-ethyl-N-nitroso- O=NN(CC)CC 0.48 0.34 -0.14 0.60 0.122-pyridinamine n(c(N)ccc1)c1 0.48 0.53 0.05 0.42 -0.06thiourea, tetramethyl- N(C(N(C)C)=S)(C)C 0.49 0.04 -0.45 0.35 -0.14pyrimidine, 2-(1-piperazinyl)- n1cccnc1N2CCNCC2 0.49 0.35 -0.14 0.32 -0.171-propanol, 3-chloro- OCCCCl 0.50 0.60 0.10 0.36 -0.14phosphonic acid, (2,2,2-trichloro-1-hydroxyethyl)-, dimethyl ester
COP(=O)(OC)C(O)C(Cl)(Cl)Cl 0.51 -0.28 -0.79 0.81 0.30
methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride
CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)=N(Cl)(C)C)c3ccc(cc3)N(C)C
0.51 0.98 0.47 0.87 0.36
ethanone, 1-(2-furanyl)- O=C(C(OC=C1)=C1)C 0.52 0.80 0.28 0.73 0.21benzenesulfonamide, N-(phenylsulfonyl)- O=S(=O)(NS(=O)
(=O)c(cccc1)c1)c(cccc2)c20.52 1.16 0.64 1.72 1.20
1,4-benzenediamine, 2-nitro- N(=O)(=O)c(c(N)ccc1N)c1 0.53 0.55 0.02 1.00 0.47butanenitrile C(#N)CCC 0.53 0.84 0.31 0.59 0.06ethanone, 1,2-di-2-furanyl-2-hydroxy- O=C(C(OC=C1)=C1)C(O)C(OC=C2)
=C20.54 0.33 -0.21 0.80 0.26
pyrazine, 2,3-dimethyl- n(c(c(nc1)C)C)c1 0.54 1.03 0.49 0.63 0.09erythro-alpha-galacto-octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-
CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O
0.56 0.29 -0.27 0.50 -0.06
ethanol, 2-(2-butoxyethoxy)- O(CCOCCO)CCCC 0.56 0.29 -0.27 0.63 0.07ethanedioic acid, diethyl ester O=C(OCC)C(=O)OCC 0.56 0.40 -0.16 1.15 0.592-propanol, 1-methoxy-, acetate COCC(OC(=O)C)C 0.56 0.52 -0.04 0.77 0.21thiourea, N,N-diethyl- N(C(=S)NCC)CC 0.57 0.60 0.03 0.62 0.05benzamide, 5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-
CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(N)(=O)=O
0.57 0.65 0.08 1.20 0.63
ethanamine, N-ethyl- N(CC)CC 0.58 0.81 0.23 0.76 0.18benzenesulfonamide, N,4-dimethyl-N-nitroso- O=S(=O)(N(N=O)C)c(ccc(c1)C)c1 0.58 0.92 0.34 1.14 0.56propanal O=CCC 0.59 0.33 -0.26 0.31 -0.281,4-benzenediol Oc(ccc(O)c1)c1 0.59 1.03 0.44 0.71 0.12furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[4,6-o-(1R)-ethylidene-beta-glucopyranosyl]oxy]-
O1C2COC(C)OC2C(O)C(O)C1OC3C4COC(=O)C4C(c5cc(OC)c(O)c(OC)c
0.60 0.04 -0.56 0.73 0.13
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5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-
5)c6cc7OCOc7cc36
1,2-propanediol, 3-(2-methoxyphenoxy)-, 1-carbamate
O=C(OCC(O)COc(c(OC)ccc1)c1)N 0.61 -0.26 -0.87 0.63 0.02
heptanedioic acid O=C(O)CCCCCC(=O)O 0.61 0.72 0.11 0.51 -0.102-butanol OC(CC)C 0.61 0.77 0.16 0.66 0.05silane, diethoxydimethyl- C[Si](OCC)(OCC)C 0.61 1.57 0.96 2.28 1.67benzeneacetic acid, alpha-hydroxy- O=C(O)C(O)c(cccc1)c1 0.62 0.57 -0.05 0.66 0.04phenol, 2-amino- Oc(c(N)ccc1)c1 0.62 0.60 -0.02 0.35 -0.27methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride
CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)=N(Cl)(C)C)c3ccccc3
0.62 0.80 0.18 0.25 -0.37
pentanedioic acid, dimethyl ester O=C(OC)CCCC(=O)OC 0.62 0.90 0.28 0.59 -0.03glucose, 2,3,4,5,6-pentaacetate O=C(OCC(OC(=O)C)C(OC(=O)C)C(
OC(=O)C)C(OC(=O)C)C(=O))C0.63 -0.79 -1.42 0.41 -0.22
glucopyranose, pentaacetate CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
0.63 -0.75 -1.38 0.53 -0.10
2-naphthalenesulfonic acid O=S(=O)(O)c(ccc(c1ccc2)c2)c1 0.63 0.01 -0.62 -0.38 -1.014H-pyran-4-one, 2-ethyl-3-hydroxy- O1C(CC)=C(O)C(=O)C=C1 0.63 0.30 -0.33 0.34 -0.292H-1,3,2-oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-, 2-oxide
C1CCNP(=O)(N(CCCl)CCCl)O1 0.63 0.97 0.34 0.76 0.13
pyrazine, 2,5-dimethyl- n(c(cnc1C)C)c1 0.63 1.03 0.40 0.62 -0.01oxirane, (butoxymethyl)- O(C1COCCCC)C1 0.63 1.08 0.45 1.18 0.552-butanone, oxime N(O)=C(CC)C 0.63 1.69 1.06 0.86 0.23methane, trifluoro- FC(F)F 0.64 0.58 -0.06 0.97 0.33benzamide O=C(N)c(cccc1)c1 0.64 0.74 0.10 0.51 -0.135-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-
CC1=C(N3C(SC1)C(NC(=O)C(N)c2ccccc2)C3=O)C(O)=O
0.65 0.40 -0.25 0.55 -0.10
2,4,6(1H,3H,5H)-pyrimidinetrione, 5,5-diethyl- CCC1(CC)C(=O)NC(=O)NC1(=O) 0.65 0.60 -0.05 0.73 0.08benzenecarboximidamide c1ccccc1C(=N)N 0.65 0.75 0.10 0.28 -0.37pyridine n(cccc1)c1 0.65 0.80 0.15 0.70 0.05benzoic acid, 3-amino- O=C(O)c(cccc1N)c1 0.65 0.96 0.31 0.93 0.28cytidine, N-benzoyl-2-deoxy- O1C(CO)C(O)CC1N2C(=O)N=C(NC(
=O)c3ccccc3)C=C20.67 0.05 -0.62 -0.09 -0.76
1H-indene-1,3(2H)-dione, 2,2-dihydroxy- O=C(c(c(C1(=O))ccc2)c2)C1(O)O 0.67 0.32 -0.35 0.84 0.171,3,5-trioxane, 2,4,6-trimethyl- O(C(OC(O1)C)C)C1C 0.67 0.70 0.03 0.33 -0.342-furancarboxaldehyde, 5-methyl- O=CC(OC(=C1)C)=C1 0.67 1.38 0.71 0.69 0.022-pyridineethanamine, N-methyl- n(c(ccc1)CCNC)c1 0.68 0.48 -0.20 0.59 -0.092H-pyran, 3,4-dihydro- O(C=CCC1)C1 0.69 1.21 0.52 1.40 0.71benzenesulfonamide, 4-amino-N-(5,6-dimethoxy-4-pyrimidinyl)-
c1cc(N)ccc1S(=O)(=O)Nc2c(OC)c(OC)ncn2
0.70 -0.24 -0.94 0.72 0.02
ethanamine, N,N-dimethyl- N(CC)(C)C 0.70 0.53 -0.17 0.71 0.01benzeneacetic acid, 2[(2,6-dichlorophenyl)amino]-, monosodium
c1(Cl)cccc(Cl)c1Nc2ccccc2CC(=O)O[Na]
0.70 0.57 -0.13 4.75 4.05
benzoic acid, 3,4,5-trihydroxy- O=C(O)c(cc(O)c(O)c1O)c1 0.70 0.86 0.16 1.17 0.471,3-propanediol, 2-methyl-2-propyl-, dicarbamate O=C(OCC(CCC)(C)COC(=O)N)N 0.70 0.98 0.28 1.06 0.36thiourea, phenyl- NC(=S)Nc(cccc1)c1 0.71 0.95 0.24 0.57 -0.142-pyridinecarboxylic acid O=C(O)c(nccc1)c1 0.72 0.69 -0.03 0.22 -0.50pyrimidine, 5-bromo- n(cc(Br)cn1)c1 0.72 0.83 0.11 0.66 -0.062-butenoic acid O=C(O)C=CC 0.72 0.85 0.13 0.94 0.22acetic acid ethenyl ester O=C(OC=C)C 0.73 0.73 0.00 0.83 0.101-propanamine, 2-methyl- NCC(C)C 0.73 0.76 0.03 0.54 -0.19acetic acid ethyl ester O=C(OCC)C 0.73 0.86 0.13 0.74 0.01pyrazine, methoxy- O(c(nccn1)c1)C 0.73 0.92 0.19 0.59 -0.141,2-benzenedicarboxylic acid O=C(O)c(c(ccc1)C(=O)O)c1 0.73 1.07 0.34 1.22 0.492-butanamine NC(CC)C 0.74 0.76 0.02 0.79 0.051H-pyrrole C1=CC=CN1 0.75 0.88 0.13 0.76 0.011,2-benzenedicarboxylic acid, 3-nitro- O=C(O)c(c(c(N(=O)
(=O))cc1)C(=O)O)c10.75 0.89 0.14 1.11 0.36
benzeneacetic acid, 4-hydroxy- O=C(O)Cc(ccc(O)c1)c1 0.75 0.95 0.20 0.93 0.18ethane, 1,1-difluoro- FC(F)C 0.75 1.13 0.38 0.79 0.041-propanol, 2-methyl- OCC(C)C 0.76 0.77 0.01 0.60 -0.16benzeneacetic acid, alpha-(hydroxymethyl)- O=C(O)C(c(cccc1)c1)CO 0.77 0.38 -0.39 0.77 0.004-pyridinecarboxaldehyde, oxime ON=Cc1ccncc1 0.77 0.68 -0.09 0.12 -0.65butanoic acid O=C(O)CCC 0.79 1.07 0.28 0.78 -0.011(3H)-isobenzofuranone O=C(OCc1cccc2)c12 0.80 0.71 -0.09 0.99 0.19
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2-propenoic acid, methyl ester O=C(OC)C=C 0.80 0.73 -0.07 0.67 -0.13phosphoric acid, triethyl ester O=P(OCC)(OCC)OCC 0.80 0.87 0.07 0.71 -0.091,3-benzenediol Oc(cccc1O)c1 0.80 1.03 0.23 0.70 -0.10cyclohexanone O=C(CCCC1)C1 0.81 1.13 0.32 1.03 0.222,3-naphthalenediol, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-
CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12
0.81 1.17 0.36 1.23 0.42
benzamide, 4-nitro- O=C(N)c(ccc(N(=O)(=O))c1)c1 0.82 0.56 -0.26 0.31 -0.51ethanol, 2-(phenylamino)- OCCNc(cccc1)c1 0.82 0.65 -0.17 0.73 -0.09benzenesulfonamide, 4-methyl- O=S(=O)(N)c(ccc(c1)C)c1 0.82 0.92 0.10 0.72 -0.101H-indole-2,3-dione O=C(Nc(c1ccc2)c2)C1(=O) 0.83 0.45 -0.38 0.89 0.06ethanol, 2-butoxy- O(CCCC)CCO 0.83 0.57 -0.26 0.78 -0.053-pyridinecarboxylic acid, methyl ester O=C(OC)c(cccn1)c1 0.83 0.64 -0.19 0.45 -0.38urea, phenyl- O=C(Nc(cccc1)c1)N 0.83 0.71 -0.12 0.85 0.02ethanone, 1-(4-aminophenyl)- O=C(c(ccc(N)c1)c1)C 0.83 0.76 -0.07 1.31 0.48formic acid, propyl ester O=COCCC 0.83 0.81 -0.02 0.93 0.10benzoic acid, 4-amino- O=C(O)c(ccc(N)c1)c1 0.83 0.96 0.13 0.78 -0.052-butanone, 3-methyl- O=C(C(C)C)C 0.84 0.67 -0.17 0.78 -0.06propanoic acid, methyl ester O=C(OC)CC 0.84 0.86 0.02 0.68 -0.16cyclohexanone, oxime N(O)=C(CCCC1)C1 0.84 0.91 0.07 1.52 0.68benzenesulfonamide, 2-methyl- O=S(=O)(N)c(c(ccc1)C)c1 0.84 0.92 0.08 0.61 -0.23piperidine N(CCCC1)C1 0.84 1.19 0.35 0.97 0.13ethane, 1,1-diethoxy- O(C(OCC)C)CC 0.84 1.20 0.36 1.19 0.35ethanone, 1-(2-pyridinyl)- O=C(c(nccc1)c1)C 0.85 0.49 -0.36 0.69 -0.16benzeneacetic acid, 3-hydroxy- OC(=O)Cc1cc(O)ccc1 0.85 0.95 0.10 0.93 0.08benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-
NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
0.85 1.01 0.16 1.27 0.42
1-butanol, 4-chloro- OCCCCCl 0.85 1.10 0.25 0.97 0.121,3,5-triazine, hexahydro-1,3,5-trinitro- N(=O)(=O)N(CN(N(=O)
(=O))CN1N(=O)(=O))C10.87 0.68 -0.19 1.07 0.20
2-pyridinecarboxylic acid, ethyl ester O=C(OCC)c(nccc1)c1 0.87 0.82 -0.05 1.32 0.45propane, 1-nitro- N(=O)(=O)CCC 0.87 0.95 0.08 0.91 0.044-thia-1-azobicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, [2S-[2-alpha,5-alpha,6(S*)]]-
c1cc(O)ccc1C(N)C(=O)NC2C(=O)N3C(C(=O)O)C(C)(C)SC23
0.87 0.97 0.10 0.75 -0.12
1,2-benzenediamine, 4-nitro- N(=O)(=O)c(ccc(N)c1N)c1 0.88 0.55 -0.33 0.84 -0.04butanal O=CCCC 0.88 0.82 -0.06 1.10 0.221-butanol OCCCC 0.88 0.84 -0.04 0.84 -0.041,2-benzenediol Oc(c(O)ccc1)c1 0.88 1.03 0.15 0.74 -0.14benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 0.89 0.48 -0.41 0.79 -0.10
morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5-alpha,6-alpha)-
C1=CC2C(N(C)C5)Cc3ccc(O)c4c3C2(C5)C(O4)C1O
0.89 0.72 -0.17 0.99 0.10
benzenesulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)-
O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2
0.89 0.76 -0.13 0.43 -0.46
3-pyrazolidinone, 1-phenyl- O=C(NN(c(cccc1)c1)C2)C2 0.89 0.77 -0.12 0.46 -0.43ethane, 1,1-oxybis- O(CC)CC 0.89 1.05 0.16 1.12 0.232-butanol, 2-methyl- OC(CC)(C)C 0.89 1.22 0.33 1.19 0.30benzenamine, 4-methylbenzenesulfonate c2ccc(cc2)N 0.90 1.08 0.18 0.89 -0.011,2-benzisothiazol-3(2H)-one, 1,1-dioxide O=C(NS(=O)(=O)c1cccc2)c12 0.91 0.45 -0.46 0.09 -0.824,6(1H,5H)-pyrimidinedione, 5-ethyldihydro-5-phenyl-
CCC1(C(=O)NCNC1(=O))c2ccccc2 0.91 0.73 -0.18 0.62 -0.29
2,4-pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-
COc2cc(Cc1cnc(N)nc1N)cc(OC)c2OC
0.91 0.73 -0.18 1.26 0.35
2-pentanone O=C(CCC)C 0.91 0.75 -0.16 0.87 -0.04methane, chloro- ClC 0.91 1.09 0.18 0.67 -0.241,4-benzenediol, 2-methyl- Oc(c(cc(O)c1)C)c1 0.91 1.58 0.67 0.98 0.07acetic acid, dichloro- O=C(O)C(Cl)Cl 0.92 0.52 -0.40 0.99 0.07ethanone, 1-(1H-pyrrol-2-yl)- O=C(C(NC=C1)=C1)C 0.93 0.56 -0.37 0.82 -0.11propane, 2-nitro- N(=O)(=O)C(C)C 0.93 0.87 -0.06 0.71 -0.222-propenoic acid, 2-methyl- O=C(O)C(=C)C 0.93 0.99 0.06 0.63 -0.30propanoic acid, 2-methyl- O=C(O)C(C)C 0.94 1.00 0.06 0.78 -0.161-propyne C(#C)C 0.94 1.04 0.10 0.92 -0.02acetic acid, chloro-, ethyl ester O=C(OCC)CCl 0.94 1.12 0.18 1.14 0.20methane, isothiocyanato- N(=C=S)C 0.94 1.30 0.36 1.07 0.13propane, 2-methoxy-2-methyl- O(C(C)(C)C)C 0.94 1.43 0.49 1.53 0.59
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1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo-
C1Oc2cc3N(CC)C=C(C(=O)O)C(=O)c3cc2O1
0.94 1.70 0.76 0.86 -0.08
benzenamine, 4-methoxy- O(c(ccc(N)c1)c1)C 0.95 1.16 0.21 1.01 0.062H-pyran, tetrahydro- O(CCCC1)C1 0.95 1.43 0.48 1.16 0.21pyrazine, trimethyl- n(c(c(nc1C)C)C)c1 0.95 1.58 0.63 1.11 0.162-propenoic acid, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
O=C(OCCOCCOCCOC(=O)C=C)C=C
0.96 0.57 -0.39 1.29 0.33
dodecene-1-sulfonic acid, sodium salt O=S(=O)(O[Na])CCCCCCCCCCCC 0.96 0.87 -0.09 4.61 3.65propanedioic acid, diethyl ester O=C(OCC)CC(=O)OCC 0.96 0.90 -0.06 0.93 -0.032-propenoic acid, 2-methyl-, 2-hydroxypropyl ester O=C(OCC(O)C)C(=C)C 0.97 0.72 -0.25 0.73 -0.24benzenamine, 4,4-sulfonylbis- O=S(=O)
(c(ccc(N)c1)c1)c(ccc(N)c2)c20.97 0.77 -0.20 1.19 0.22
1-butanamine NCCCC 0.97 0.83 -0.14 0.85 -0.12benzenepropanenitrile, -oxo- O=C(c(cccc1)c1)CC(#N) 0.97 0.83 -0.14 1.32 0.35benzaldehyde, 3-hydroxy-4-methoxy- O=Cc(ccc(OC)c1O)c1 0.97 1.05 0.08 1.36 0.39benzeneacetic acid, alpha-(hydroxymethyl)-, (1-alpha,2-beta,4-beta,5-alpha,7-beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (-alpha)-
CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4
0.98 0.39 -0.59 1.40 0.42
2,4,7-pteridinetriamine, 6-phenyl- Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3 0.98 0.80 -0.18 1.21 0.23urea, N,N-dimethyl-N-phenyl- O=C(N(C)C)Nc(cccc1)c1 0.98 1.38 0.40 1.15 0.17strychnidin-10-one, 2,3-dimethoxy- O=C(N(c(c(C1(C(N(C2)CC(C3C4C5
OC6)=C6)C3)C2)cc(OC)c7OC)c7)C14)C5
0.98 1.49 0.51 1.85 0.87
3-pentanone O=C(CC)CC 0.99 0.75 -0.24 1.19 0.201,1-ethanediol, 2,2,2-trichloro- OC(O)C(Cl)(Cl)Cl 0.99 0.98 -0.01 0.88 -0.111,2-benzenedicarbonitrile C(#N)c(c(C(#N))ccc1)c1 0.99 1.09 0.10 0.98 -0.012-furancarboxylic acid, methyl ester O=C(OC)C(OC=C1)=C1 1.00 0.95 -0.05 1.21 0.21alpha-glucofuranose, 1,2-o-(2,2,2-trichloroethylidene)-
O(C(OC(C1O)C(O)CO)C1O2)C2C(Cl)(Cl)Cl
1.02 0.68 -0.34 0.19 -0.83
2-thiophenecarboxaldehyde O=CC(SC=C1)=C1 1.02 1.53 0.51 1.00 -0.02hexanedioic acid, dimethyl ester O=C(OC)CCCCC(=O)OC 1.03 1.39 0.36 0.94 -0.09acetamide, 2,2,2-trichloro- O=C(N)C(Cl)(Cl)Cl 1.04 0.83 -0.21 0.98 -0.06ethene, ethoxy- O(C=C)CC 1.04 0.91 -0.13 1.19 0.15benzoic acid, 4-hydroxy-3,5-dimethoxy- O=C(O)c(cc(OC)c(O)c1OC)c1 1.04 1.04 0.00 1.55 0.511,3-benzodioxole-5-carboxaldehyde O=Cc(ccc(OCO1)c12)c2 1.05 1.77 0.72 0.79 -0.261,3-propanediol, 2,2-bis(bromomethyl)- OCC(CBr)(CBr)CO 1.06 0.85 -0.21 1.03 -0.03pyrazine, 2-ethyl-3-methyl- n(c(c(nc1)CC)C)c1 1.07 1.53 0.46 1.20 0.13methane, chlorodifluoro- FC(F)Cl 1.08 0.89 -0.19 0.98 -0.10benzenemethanamine NCc(cccc1)c1 1.09 1.07 -0.02 0.90 -0.19ethanol, 2,2-[(4-methylphenyl)imino]bis- OCCN(c(ccc(c1)C)c1)CCO 1.09 1.18 0.09 0.85 -0.24benzenemethanol OCc(cccc1)c1 1.10 1.08 -0.02 1.07 -0.03benzenemethanol, 4-methoxy- O(c(ccc(c1)CO)c1)C 1.10 1.16 0.06 1.28 0.18piperazine, 1-phenyl- N(c(cccc1)c1)(CCNC2)C2 1.10 1.54 0.44 1.54 0.44propanenitrile, 2,2-azobis[2-methyl- C(#N)C(N=NC(C(#N))(C)C)(C)C 1.10 2.87 1.77 2.43 1.33pyridine, 2-methyl- n(c(ccc1)C)c1 1.11 1.35 0.24 1.25 0.142-propen-1-amine, N-2-propenyl- N(CC=C)CC=C 1.11 1.52 0.41 0.87 -0.243,5-heptanedione O=C(CC(=O)CC)CC 1.12 1.03 -0.09 1.18 0.06acetic acid, bromo-, ethyl ester O=C(OCC)CBr 1.12 1.21 0.09 1.20 0.08benzenemethanol, 2-methoxy- O(c(c(ccc1)CO)c1)C 1.13 1.16 0.03 1.23 0.10ethene C=C 1.13 1.27 0.14 0.90 -0.23acetamide, 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]-
O=C(NC(C(O)c(ccc(N(=O)(=O))c1)c1)CO)C(Cl)Cl
1.14 0.92 -0.22 1.15 0.01
sulfuric acid, diethyl ester O=S(=O)(OCC)OCC 1.14 1.14 0.00 -0.29 -1.43benzenesulfonamide, 4-chloro- O=S(=O)(N)c(ccc(c1)Cl)c1 1.15 1.01 -0.14 1.04 -0.112-propenoic acid, 3-(3,4-dihydroxyphenyl)- c1c(O)c(O)ccc1C=CC(=O)O 1.15 1.11 -0.04 1.67 0.52formamide, N-phenyl- O=CNc(cccc1)c1 1.15 1.13 -0.02 1.20 0.05phenol, 2,6-dimethoxy- O(c(c(O)c(OC)cc1)c1)C 1.15 1.16 0.01 1.29 0.142-propenal, 3-(2-furanyl)- O=CC=CC(OC=C1)=C1 1.15 1.19 0.04 1.17 0.021H-isoindole-1,3(2H)-dione O=C(NC(=O)c1cccc2)c12 1.15 1.30 0.15 0.83 -0.32ethanol, 2-[2-(benzoyloxy)ethoxy]- O=C(OCCOCCO)c(cccc1)c1 1.16 0.58 -0.58 1.07 -0.092(3H)-benzoxazolone O=C(Oc(c1ccc2)c2)N1 1.16 0.95 -0.21 1.37 0.21acetamide, N-phenyl- O=C(Nc(cccc1)c1)C 1.16 1.10 -0.06 1.05 -0.11ethanol, 2-phenoxy- O(c(cccc1)c1)CCO 1.16 1.10 -0.06 1.22 0.061,2-ethanediol, dinitrate O(N(=O)=O)CCO(N(=O)=O) 1.16 1.17 0.01 1.17 0.011-butanol, 3-methyl- OCCC(C)C 1.16 1.26 0.10 1.33 0.17butanoic acid, 3-methyl- O=C(O)CC(C)C 1.16 1.49 0.33 1.26 0.10
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benzenepropanoic acid, 4-hydroxy- OC(=O)CCc1ccc(O)cc1 1.16 1.81 0.65 1.15 -0.01pyridine, 3-(1-methyl-2-pyrrolidinyl)- n(cccc1C(N(CC2)C)C2)c1 1.17 1.00 -0.17 0.87 -0.30pyrazine, (methylthio)- n1c(SC)cncc1 1.17 1.08 -0.09 0.99 -0.18benzenamine, 2-methoxy- O(c(c(N)ccc1)c1)C 1.18 1.16 -0.02 0.93 -0.25methane, tetrafluoro- FC(F)(F)F 1.18 1.19 0.01 1.75 0.57butanoic acid, 2-methyl- O=C(O)C(CC)C 1.18 1.49 0.31 1.47 0.29benzoic acid, 2-(acetyloxy)- O=C(Oc(c(ccc1)C(=O)O)c1)C 1.19 1.13 -0.06 1.43 0.24methane, bromo- BrC 1.19 1.18 -0.01 0.68 -0.51pentanol CC(CCC)O 1.19 1.26 0.07 1.18 -0.01morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha,6-alpha)-
COc1ccc2CC5C3C=CC(O)C4Oc1c2C34CCN5C
1.19 1.28 0.09 1.20 0.01
2H-1,2,4-benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide
Clc1ccc2N=C(C)NS(=O)(=O)c2c1 1.20 1.01 -0.19 0.96 -0.24
2-butanone, 3,3-dimethyl- O=C(C(C)(C)C)C 1.20 1.13 -0.07 1.59 0.39pyridine, 3-methyl- n(cccc1C)c1 1.20 1.35 0.15 1.11 -0.09butane, 2-nitro- CCC(N(=O)(=O))C 1.20 1.36 0.16 1.49 0.29butanedioic acid, diethyl ester O=C(OCC)CCC(=O)OCC 1.20 1.39 0.19 1.25 0.05ethane, 1,1 ,1 -[methylidynetris(oxy)]tris- O(C(OCC)OCC)CC 1.20 1.45 0.25 0.99 -0.21benzaldehyde, 4-hydroxy-3-methoxy- O=Cc(ccc(O)c1OC)c1 1.21 1.05 -0.16 1.31 0.10carbonic acid, diethyl ester O=C(OCC)OCC 1.21 1.22 0.01 0.86 -0.353-pentanol OC(CC)CC 1.21 1.26 0.05 1.22 0.01benzoic acid, 2-amino- O=C(O)c(c(N)ccc1)c1 1.21 1.36 0.15 0.78 -0.43propanoic acid, ethyl ester O=C(OCC)CC 1.21 1.36 0.15 1.32 0.111H-pyrrole, 1-methyl- C1=CN(C)C=C1 1.21 1.43 0.22 1.31 0.10pyridine, 4-methyl- n(ccc(c1)C)c1 1.22 1.35 0.13 1.14 -0.08benzaldehyde, 3,4-dimethoxy- O=Cc(ccc(OC)c1OC)c1 1.22 1.36 0.14 1.64 0.42cyclohexanol OC(CCCC1)C1 1.23 1.64 0.41 1.35 0.12ethene, 1,1-difluoro- FC(F)=C 1.24 1.24 0.00 1.56 0.322,4-pyrimidinediamine, 6-(1-piperidinyl)-, 3-oxide C1CCCCN1c2nc(N)n(=O)c(N)c2 1.24 1.35 0.11 1.24 0.00acetic acid, propyl ester O=C(OCCC)C 1.24 1.36 0.12 1.28 0.04furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[[4,6-o-[(R)-2-thienylmethylene]-beta-glucopyranosyl]oxy]-
COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(OC4OC5COC(OC5C(O)C4O)c6cccs6)c7cc8OCOc8cc27
1.24 1.42 0.18 1.97 0.73
pyrazine, 2-methoxy-3-methyl- O(c(nccn1)c1C)C 1.24 1.46 0.22 1.09 -0.151,3-pentanediol, 2,2,4-trimethyl- OCC(C(O)C(C)C)(C)C 1.24 1.49 0.25 1.08 -0.16benzenamine, 4-ethoxy- O(c(ccc(N)c1)c1)CC 1.24 1.65 0.41 1.64 0.40ethanedione, di-2-furanyl- o1cccc1C(=O)C(=O)c2occc2 1.24 1.80 0.56 1.55 0.31hydrazine, phenyl- N(N)c(cccc1)c1 1.25 0.79 -0.46 0.95 -0.30methane, dichloro- ClCCl 1.25 1.34 0.09 1.12 -0.132-propenoic acid, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) ester
O=C(OCCOCCOCCOCCOC(=O)C=C)C=C
1.26 0.29 -0.97 1.10 -0.16
2(1H)-quinolinone c1ccc2C=CC(=O)Nc2c1 1.26 1.32 0.06 1.51 0.255,12-naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-alpha-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-
COc4cccc5C(=O)c3c(O)c2CC(O)(CC(OC1CC(N)C(O)C(C)O1)c2c(O)c3C(=O)c45)C(=O)CO
1.27 1.85 0.58 1.41 0.14
benzamide, 2-hydroxy- O=C(N)c(c(O)ccc1)c1 1.28 1.03 -0.25 0.74 -0.542,5-cyclohexadiene-1,4-dione, 2,5-dimethyl- O=C1C(C)=CC(=O)C(C)=C1 1.28 1.34 0.06 1.11 -0.174,4-bipyridine n(ccc(c1)c(ccnc2)c2)c1 1.28 1.38 0.10 1.40 0.12pyrazine, tetramethyl- n(c(c(nc1C)C)C)c1C 1.28 2.13 0.85 1.46 0.181-butanol, 2-methyl- OCC(CC)C 1.29 1.26 -0.03 1.24 -0.05butanoic acid, methyl ester O=C(OC)CCC 1.29 1.36 0.07 1.22 -0.07acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-
O=C(NC(C(C(c(c(cc(OC)c1OC)C2)c1OC)=CC=C(OC)C3(=O))=C3)C2)C
1.30 1.86 0.56 1.59 0.29
glucitol, 1,4:3,6-dianhydro-, dinitrate O(N(=O)=O)C(C(OCC1O(N(=O)=O))C1O2)C2
1.31 0.76 -0.55 0.87 -0.44
2-pentanone, 4-methyl- O=C(CC(C)C)C 1.31 1.16 -0.15 1.31 0.00quinoxaline n(c(c(nc1)ccc2)c2)c1 1.32 1.12 -0.20 1.12 -0.203-pyridinecarboxylic acid, ethyl ester O=C(OCC)c(cccn1)c1 1.32 1.13 -0.19 1.17 -0.152-propenoic acid, ethyl ester O=C(OCC)C=C 1.32 1.22 -0.10 1.24 -0.08phenol, 2-methoxy- O(c(c(O)ccc1)c1)C 1.32 1.34 0.02 1.32 0.00benzenamine, 2-methyl- Nc(c(ccc1)C)c1 1.32 1.62 0.30 1.32 0.00acetic acid, trichloro- O=C(O)C(Cl)(Cl)Cl 1.33 1.44 0.11 1.17 -0.16phenol, 2,4,6-trinitro- N(=O)(=O)c(cc(N(=O)
(=O))c(O)c1N(=O)(=O))c11.33 1.54 0.21 1.83 0.50
2,4-hexadienoic acid, (E,E)- O=C(O)C=CC=CC 1.33 1.62 0.29 1.77 0.44
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4-pyridinamine, N,N-dimethyl- n(ccc(N(C)C)c1)c1 1.34 0.98 -0.36 1.36 0.02acetic acid, phenoxy- O=C(O)COc(cccc1)c1 1.34 1.33 -0.01 1.48 0.14furan O1C=CC=C1 1.34 1.36 0.02 1.24 -0.101,4-naphthalenedione, 2-methoxy- c1ccc2C(=O)C=C(OC)C(=O)c2c1 1.35 0.95 -0.40 1.70 0.35benzaldehyde, 4-hydroxy- O=Cc(ccc(O)c1)c1 1.35 1.23 -0.12 1.27 -0.083-buten-2-one, 4-(2-furanyl)- O=C(C=CC(OC=C1)=C1)C 1.35 1.41 0.06 1.42 0.074-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo, [2S-[2-alpha,5-alpha,6(S*)]]-
CC3(C)SC2C(NC(=O)C(N)c1ccccc1)C(=O)N2C3C(=O)(O)
1.35 1.45 0.10 0.88 -0.47
benzeneethanol OCCc(cccc1)c1 1.36 1.57 0.21 1.51 0.15benzenamine, 3-nitro- N(=O)(=O)c(cccc1N)c1 1.37 1.47 0.10 1.53 0.16benzaldehyde, 2-hydroxy-3-methoxy- O=Cc(c(O)c(OC)cc1)c1 1.37 1.83 0.46 1.31 -0.062-hexanone O=C(CCCC)C 1.38 1.24 -0.14 1.45 0.072-propenoic acid, 2-methyl-, methyl ester O=C(OC)C(=C)C 1.38 1.28 -0.10 1.10 -0.28cyclohexanone, 4-methyl- O=C(CCC(C1)C)C1 1.38 1.54 0.16 1.46 0.08phenol, 2-methoxy-, acetate COc1ccccc1OC(=O)C 1.38 1.67 0.29 1.64 0.26pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- N(=C(N(CCCC1)CC2)C1)C2 1.38 2.70 1.32 1.60 0.221,2-propanediol, 3-(2-methoxyphenoxy)- O(c(c(OC)ccc1)c1)CC(O)CO 1.39 0.42 -0.97 0.76 -0.63benzenamine, 4-nitro- N(=O)(=O)c(ccc(N)c1)c1 1.39 1.47 0.08 1.50 0.112H-1-benzopyran-2-one c1cc2OC(=O)C=Cc2cc1 1.39 1.51 0.12 1.72 0.33pentanoic acid O=C(O)CCCC 1.39 1.56 0.17 1.34 -0.05benzenamine, 4-methyl- Cc1ccc(N)cc1 1.39 1.62 0.23 1.34 -0.05benzenamine, 4-methyl- Nc(ccc(c1)C)c1 1.39 1.62 0.23 1.34 -0.052H-1,3,5-thiadiazine-2-thione, tetrahydro-3,5-dimethyl-
N(CSC(N1C)=S)(C1)C 1.40 0.94 -0.46 0.48 -0.92
carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl ester
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
1.40 1.10 -0.30 1.57 0.17
benzonitrile, 2-amino- N#Cc(c(N)ccc1)c1 1.40 1.17 -0.23 1.05 -0.35benzenamine, 3-methyl- Nc(cccc1C)c1 1.40 1.62 0.22 1.32 -0.082-propanamine, N-(1-methylethyl)- N(C(C)C)C(C)C 1.40 1.64 0.24 1.12 -0.281,4-benzenediol, 2-chloro- Oc(c(cc(O)c1)Cl)c1 1.40 1.68 0.28 1.62 0.22hydrazine, (4-nitrophenyl)- N(=O)(=O)c(ccc(NN)c1)c1 1.41 1.19 -0.22 1.27 -0.14benzeneethanamine NCCc(cccc1)c1 1.41 1.34 -0.07 1.41 0.00methane, bromochloro- BrCCl 1.41 1.43 0.02 1.27 -0.14benzeneacetic acid O=C(O)Cc(cccc1)c1 1.41 1.43 0.02 1.72 0.311H-indole-3-acetic acid O=C(O)CC(c(c(N1)ccc2)c2)=C1 1.41 1.49 0.08 1.87 0.46acetic acid, phenoxy-, methyl ester O=C(OC)COc(cccc1)c1 1.41 1.61 0.20 1.90 0.49benzenemethanol, alpha-methyl- OC(c(cccc1)c1)C 1.42 1.49 0.07 1.58 0.16benzeneacetic acid, 4-methoxy- O=C(O)Cc(ccc(OC)c1)c1 1.42 1.51 0.09 1.73 0.31ethane, chloro- ClCC 1.43 1.58 0.15 1.47 0.04benzenethiol, 2-amino- Sc(c(N)ccc1)c1 1.43 1.77 0.34 1.52 0.091H-benzotriazole c1ccc2nnnc2c1 1.44 1.17 -0.27 1.19 -0.25ethanone, 1-(methylphenyl)- c(ccc1CC(=O)C)cc1 1.44 1.47 0.03 1.70 0.26ethanol, 2-chloro-, phosphate (3:1) O=P(OCCCl)(OCCCl)OCCCl 1.44 1.63 0.19 1.36 -0.08ethanamine, N,N-diethyl- N(CC)(CC)CC 1.45 1.51 0.06 1.57 0.121,2-propadiene C=C=C 1.45 1.65 0.20 1.67 0.221,3-butanedione, 4,4,4-trifluoro-1-(2-thienyl)- O=C(C(SC=C1)=C1)CC(=O)C(F)(F)F 1.46 0.84 -0.62 2.37 0.91benzoic acid, 2-nitro- O=C(O)c(c(N(=O)(=O))ccc1)c1 1.46 1.35 -0.11 1.50 0.04phenol Oc(cccc1)c1 1.46 1.51 0.05 1.39 -0.072-butyne C(#CC)C 1.46 1.59 0.13 1.70 0.24benzene, 1,4-dinitro- N(=O)(=O)c(ccc(N(=O)(=O))c1)c1 1.46 1.63 0.17 1.70 0.24phosphoric acid, 2,2-dichloroethenyl dimethyl ester O=P(OC)(OC)OC=C(Cl)Cl 1.47 0.60 -0.87 1.27 -0.20hydrazine, (2,4-dinitrophenyl)- N(=O)(=O)c(ccc(NN)c1N(=O)(=O))c1 1.47 1.01 -0.46 1.27 -0.202,4,6(1H,3H,5H)-pyrimidinetrione, 5-ethyl-5-phenyl- CCC1(C(=O)NC(=O)NC1(=O))c2ccc
cc21.47 1.33 -0.14 1.40 -0.07
benzaldehyde, 3-nitro- O=Cc(cccc1N(=O)(=O))c1 1.47 1.53 0.06 1.48 0.01propanoic acid, 2,2-dimethyl- O=C(O)C(C)(C)C 1.48 1.45 -0.03 1.37 -0.11benzaldehyde O=Cc(cccc1)c1 1.48 1.71 0.23 1.60 0.12ethane, 1,2-dichloro- ClCCCl 1.48 1.83 0.35 1.48 0.001-pentanamine NCCCCC 1.49 1.33 -0.16 1.39 -0.10acetic acid, phenyl ester O=C(Oc(cccc1)c1)C 1.49 1.59 0.10 1.59 0.10cyclohexanamine NC(CCCC1)C1 1.49 1.63 0.14 1.30 -0.19benzene, 1,3-dinitro- N(=O)(=O)c(cccc1N(=O)(=O))c1 1.49 1.63 0.14 1.70 0.212,5-cyclohexadiene-1,4-dione, dioxime ON=C1C=CC(=NO)C=C1 1.49 1.92 0.43 0.03 -1.461H-benzimidazole, 5-nitro- N(=O)(=O)c(ccc(ncn1)c12)c2 1.50 1.05 -0.45 1.77 0.272,2-bipyridine n(c(ccc1)c(nccc2)c2)c1 1.50 1.38 -0.12 1.85 0.35
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benzeneacetic acid, 3-methoxy- OC(=O)Cc1cc(OC)ccc1 1.50 1.51 0.01 1.71 0.211-pentanol OCCCCC 1.51 1.33 -0.18 1.47 -0.04methane, iodo- CI 1.51 1.59 0.08 1.20 -0.31pyrazine, 2,3-diethyl- n(c(c(nc1)CC)CC)c1 1.51 2.02 0.51 1.73 0.22bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl- CC1(C)C2CCC1(C)C(=O)C2(=O) 1.52 0.75 -0.77 2.57 1.05carbamic acid, 1H-benzimidazol-2-yl-, methyl ester c1ccc2nc(NC(=O)OC)nc2c1 1.52 1.55 0.03 0.99 -0.53propane, 2,2-oxybis- O(C(C)C)C(C)C 1.52 1.88 0.36 1.69 0.17phenol, 2-(1-methylethoxy)-, methylcarbamate CNC(=O)Oc1ccccc1OC(C)C 1.52 1.90 0.38 1.97 0.45urea, N,N'-bis(2-chloroethyl)-N-nitroso- ClCCNC(=O)N(CCCl)N=O 1.53 1.44 -0.09 1.24 -0.29benzene, 1,2,3-trimethoxy- O(c(c(OC)ccc1)c1OC)C 1.53 1.50 -0.03 2.02 0.49phenol, 2-amino-6-chloro-4-nitro- N(=O)(=O)c(cc(N)c(O)c1Cl)c1 1.53 1.64 0.11 1.96 0.432,3-naphthalenediamine c(c(ccc1)cc(N)c2N)(c1)c2 1.54 1.34 -0.20 1.41 -0.13ethane, (methylthio)- S(CC)C 1.54 1.41 -0.13 1.16 -0.384H-1-benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-
Oc1cc(O)c2C(=O)C(O)=C(c3ccc(O)cc3O)Oc2c1
1.54 1.48 -0.06 2.23 0.69
pyridine, 2-ethenyl- n(c(ccc1)C=C)c1 1.54 1.71 0.17 1.48 -0.06methane, dichlorofluoro- FC(Cl)Cl 1.55 1.21 -0.34 1.28 -0.27benzoic acid, 3,5-dinitro- O=C(O)c(cc(N(=O)(=O))cc1N(=O)
(=O))c11.55 1.51 -0.04 1.64 0.09
benzeneacetic acid, 4-fluoro- O=C(O)Cc(ccc(F)c1)c1 1.55 1.63 0.08 1.79 0.241,3-benzenediol, 2-nitro- N(=O)(=O)c(c(O)ccc1)c1O 1.56 1.43 -0.13 1.29 -0.27benzaldehyde, 4-nitro- O=Cc(ccc(N(=O)(=O))c1)c1 1.56 1.53 -0.03 1.45 -0.11benzonitrile C(#N)c(cccc1)c1 1.56 1.54 -0.02 1.55 -0.01benzeneacetonitrile C(#N)Cc(cccc1)c1 1.56 1.56 0.00 1.42 -0.141H-purin-6-amine, N-(phenylmethyl)- n(c(NCc(cccc1)c1)c(N=CN2)c2n3)c3 1.57 1.23 -0.34 1.79 0.22ethene, bromo- BrC=C 1.57 1.52 -0.05 1.19 -0.38nonanedioic acid O=C(O)CCCCCCCC(=O)O 1.57 1.70 0.13 1.37 -0.20pyrazine, 2-methyl-3-propyl- n(c(c(nc1)CCC)C)c1 1.57 2.02 0.45 1.64 0.072H-1-benzopyran-2-one, 7-hydroxy- Oc1ccc2C=CC(=O)Oc2c1 1.58 1.03 -0.55 1.85 0.27benzoic acid, 4-hydroxy- O=C(O)c(ccc(O)c1)c1 1.58 1.39 -0.19 1.58 0.00benzaldehyde, 3-ethoxy-4-hydroxy- O=Cc(ccc(O)c1OCC)c1 1.58 1.55 -0.03 1.82 0.24phenol, 4-methoxy- O(c(ccc(O)c1)c1)C 1.58 1.59 0.01 1.31 -0.27benzenemethanol, 4-methyl- OCc(ccc(c1)C)c1 1.58 1.62 0.04 1.54 -0.04acetamide, N-(4-ethoxyphenyl)- CC(=O)Nc1ccc(OCC)cc1 1.58 1.67 0.09 1.62 0.04ethanone, 1-phenyl- O=C(c(cccc1)c1)C 1.58 1.67 0.09 1.65 0.07benzoic acid, 2-methoxy- O=C(O)c(c(OC)ccc1)c1 1.59 1.61 0.02 1.67 0.081,8-naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo-
Cc1ccc2C(=O)C(C(=O)O)=CN(CC)c2n1
1.59 1.64 0.05 0.95 -0.64
1H-imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-
N1C(=Nc2c(Cl)cccc2Cl)NCC1 1.59 1.89 0.30 1.92 0.33
benzenamine, 4,4-methylenebis- Nc(ccc(c1)Cc(ccc(N)c2)c2)c1 1.59 2.18 0.59 2.04 0.45benzonitrile, 4-hydroxy- C(#N)c(ccc(O)c1)c1 1.60 1.61 0.01 1.68 0.08benzene, 1,2-dimethoxy- O(c(c(OC)ccc1)c1)C 1.60 1.64 0.04 2.10 0.501,2-benzenedicarboxylic acid, dimethyl ester O=C(OC)c(c(ccc1)C(=O)OC)c1 1.60 1.66 0.06 1.96 0.36sulfuric acid monododecyl ester sodium salt CCCCCCCCCCCCOS(=O)
(=O)O[Na]1.60 1.69 0.09 3.91 2.31
benzene, 2-methyl-1,3,5-trinitro- N(=O)(=O)c(cc(N(=O)(=O))c(c1N(=O)(=O))C)c1
1.60 1.99 0.39 1.50 -0.10
1,3-isobenzofurandione O=C(OC(=O)c1cccc2)c12 1.60 2.07 0.47 0.89 -0.71benzoic acid, 3,4-dimethoxy- O=C(O)c(ccc(OC)c1OC)c1 1.61 1.52 -0.09 1.52 -0.092-propanol, 1-phenoxy- O(c(cccc1)c1)CC(O)C 1.61 1.52 -0.09 1.70 0.09oxirane, phenyl- O(C1c(cccc2)c2)C1 1.61 1.59 -0.02 1.72 0.11pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (11 )- O=C(C(O)
(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3O)C2)C4)(C3)C)C4)CO
1.61 1.62 0.01 1.79 0.18
ethane, bromo- BrCC 1.61 1.67 0.06 1.64 0.03pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11 )-
C1C2=CC(=O)C=CC2(C)C3C(O)CC4(C)C(O)(C(=O)CO)CCC4C3C1
1.62 1.40 -0.22 1.66 0.04
1,2,3-propanetriol, trinitrate O(N(=O)=O)CC(O(N(=O)=O))CO(N(=O)=O)
1.62 1.51 -0.11 1.25 -0.37
3-quinolinamine n(c(c(ccc1)cc2N)c1)c2 1.63 1.23 -0.40 1.57 -0.06ethanone, 1-(2-aminophenyl)- O=C(c(c(N)ccc1)c1)C 1.63 1.57 -0.06 0.98 -0.65benzaldehyde, 4-ethoxy-3-methoxy- O=Cc(ccc(OCC)c1OC)c1 1.63 1.85 0.22 2.18 0.551H-tetrazole, 5-phenyl- N1N=NN=C1c2ccccc2 1.65 0.18 -1.47 1.14 -0.51methane, chlorotrifluoro- FC(F)(F)Cl 1.65 1.50 -0.15 1.80 0.152,4,6(1H,3H,5H)-pyrimidinetrione, 5-ethyl-5-(1-methylpropyl)-
CCC(C)C1(CC)C(=O)NC(=O)NC1(=O)
1.65 1.51 -0.14 1.70 0.05
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benzoic acid, 2-(acetylamino)-, methyl ester O=C(Nc(c(ccc1)C(=O)OC)c1)C 1.65 1.73 0.08 1.46 -0.193-hexanol OC(CCC)CC 1.65 1.75 0.10 1.76 0.112-propanol, 1,1,1,3,3,3-hexafluoro- FC(F)(F)C(O)C(F)(F)F 1.66 1.11 -0.55 2.58 0.92benzenamine, N-methyl- N(c(cccc1)c1)C 1.66 1.62 -0.04 1.68 0.02acetamide, N-(4-nitrophenyl)- O=C(Nc(ccc(N(=O)(=O))c1)c1)C 1.66 1.64 -0.02 1.19 -0.47benzoic acid, 2-nitro-, methyl ester O=C(OC)c(c(N(=O)(=O))ccc1)c1 1.66 1.65 -0.01 1.71 0.051,3-benzenedicarboxylic acid O=C(O)c(cccc1C(=O)O)c1 1.66 1.76 0.10 1.04 -0.62pyridine, 3-ethyl- n(cccc1CC)c1 1.66 1.84 0.18 1.63 -0.032h-benzimidazole-2-thione, 1,3-dihydro- N(c(c(N1)ccc2)c2)=C1S 1.66 1.93 0.27 2.20 0.54phenol, 2,4-dinitro- N(=O)(=O)c(ccc(O)c1N(=O)(=O))c1 1.67 1.73 0.06 1.89 0.221-propanamine, N-propyl- N(CCC)CCC 1.67 1.79 0.12 1.74 0.07pyridine, 2,6-dimethyl- n(c(ccc1)C)c1C 1.68 1.90 0.22 1.60 -0.08butanoic acid, 2-ethyl- O=C(O)C(CC)CC 1.68 1.98 0.30 1.74 0.06ethanol, 2-[2-(hexyloxy)ethoxy]- O(CCOCCO)CCCCCC 1.70 1.27 -0.43 1.65 -0.05methane, dibromo- BrCBr 1.70 1.52 -0.18 1.48 -0.22acetamide, N-(4-methylphenyl)- O=C(Nc(ccc(c1)C)c1)C 1.70 1.65 -0.05 1.28 -0.421,3-benzodioxol-4-ol, 2,2-dimethyl-, methylcarbamate
CNC(=O)Oc1cccc2OC(C)(C)Oc12 1.70 2.55 0.85 1.53 -0.17
2-cyclohexen-1-one, 3,5,5-trimethyl- O=C(C=C(CC1(C)C)C)C1 1.70 2.62 0.92 1.90 0.20butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-
CC(=O)c1cc(NC(=O)CCC)ccc1OCC(O)CNC(C)C
1.71 1.19 -0.52 1.43 -0.28
1,4-naphthalenedione c1cc2C(=O)C=CC(=O)c2cc1 1.71 1.66 -0.05 1.61 -0.10benzaldehyde, 3-methoxy- O=Cc(cccc1OC)c1 1.71 1.79 0.08 1.62 -0.09benzoic acid, 2-hydroxy-3,5-dinitro- O=C(O)c(c(O)c(N(=O)(=O))cc1N(=O)
(=O))c11.71 2.46 0.75 1.80 0.09
pyridinium, 1-hexadecyl-, chloride c1ccccn1(Cl)CCCCCCCCCCCCCCCC
1.71 2.80 1.09 3.18 1.47
cyclopropane C(C1)C1 1.72 1.70 -0.02 1.56 -0.16acetic acid, 1-methylpropyl ester O=C(OC(CC)C)C 1.72 1.77 0.05 1.97 0.25benzaldehyde, 2-methoxy- O=Cc(c(OC)ccc1)c1 1.72 1.79 0.07 1.59 -0.13ethanone, 1-(4-fluorophenyl)- O=C(c(ccc(F)c1)c1)C 1.72 1.87 0.15 1.80 0.08thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetramethyl-
N(C(=S)SSC(N(C)C)=S)(C)C 1.73 1.70 -0.03 2.18 0.45
cyclohexanol, 1-ethynyl- OC(C#C)(CCCC1)C1 1.73 1.81 0.08 1.09 -0.64benzaldehyde, 2-nitro- O=Cc(c(N(=O)(=O))ccc1)c1 1.74 1.53 -0.21 1.36 -0.382H-1-benzopyran-2-one, 7-methoxy- COc1ccc2C=CC(=O)Oc2c1 1.74 1.59 -0.15 1.88 0.14ethanone, 1-(4-methoxyphenyl)- O=C(c(ccc(OC)c1)c1)C 1.74 1.75 0.01 1.82 0.08benzoic acid, 2,5-dihydroxy- O=C(O)c(c(O)ccc1O)c1 1.74 1.76 0.02 1.23 -0.51benzenamine, 2-ethyl- Nc(c(ccc1)CC)c1 1.74 2.11 0.37 1.91 0.172-propanol, 1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]-
c12ccnc1cccc2OCC(O)CNC(C)C 1.75 1.48 -0.27 2.17 0.42
butanamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[3-oxo-]
O=C(Nc(c(cc(c(ccc(NC(=O)CC(=O)C)c1C)c1)c2)C)c2)CC(=O)C
1.75 1.75 0.00 2.50 0.75
piperidine, 1-ethyl- N(CCCC1)(C1)CC 1.75 1.89 0.14 2.11 0.36acetic acid, 1,1-dimethylethyl ester O=C(OC(C)(C)C)C 1.76 1.74 -0.02 1.88 0.122-hexanol OC(CCCC)C 1.76 1.75 -0.01 1.75 -0.01benzeneethanamine, alpha-methyl- NC(C)Cc(cccc1)c1 1.76 1.76 0.00 1.85 0.09benzaldehyde, 4-methoxy- O=Cc(ccc(OC)c1)c1 1.76 1.79 0.03 1.64 -0.122(3H)-benzothiazolone O=C(Nc(c1ccc2)c2)S1 1.76 2.35 0.59 1.31 -0.451-propene C(=C)C 1.77 1.68 -0.09 1.68 -0.09disulfide, dimethyl S(SC)C 1.77 1.87 0.10 1.15 -0.621,8-naphthalenediamine c(c(c(N)cc1)c(N)cc2)(c1)c2 1.78 1.34 -0.44 1.22 -0.56benzeneacetaldehyde O=CCc(cccc1)c1 1.78 1.54 -0.24 1.75 -0.03acetic acid, 2-methylpropyl ester O=C(OCC(C)C)C 1.78 1.77 -0.01 1.74 -0.04hexanal O=CCCCCC 1.78 1.80 0.02 2.37 0.59acetic acid, butyl ester O=C(OCCCC)C 1.78 1.85 0.07 1.84 0.061,10-phenanthroline n(c(c(ccc1cccn2)cc3)c12)c3 1.78 2.29 0.51 2.31 0.53ethane, 1,1-dichloro- C(Cl)(Cl)C 1.79 1.76 -0.03 1.72 -0.07phenol, 2-nitro- N(=O)(=O)c(c(O)ccc1)c1 1.79 1.91 0.12 1.91 0.121-propene, 3-bromo- BrCC=C 1.79 2.02 0.23 1.98 0.198-quinolinamine n(c(c(ccc1)cc2)c1N)c2 1.79 2.03 0.24 1.51 -0.281,3-benzenediol, 4-chloro- Oc(c(ccc1O)Cl)c1 1.80 1.68 -0.12 1.54 -0.26benzenesulfonic acid, 5-(2H-naphtho[1,2-d]triazol-2-yl)-2-(2-phenylethenyl)-, sodium salt
c12C3=NN(c4cc(S(=O)(=O)O[Na])c(C=Cc5ccccc5)cc4)N=C3C=Cc1cccc2
1.80 1.69 -0.11 4.28 2.48
benzoic acid, 3,4,5-trihydroxy-, propyl ester O=C(OCCC)c(cc(O)c(O)c1O)c1 1.80 1.79 -0.01 1.84 0.04pyrazine, 2-ethyl-3-methoxy- O(c(nccn1)c1CC)C 1.80 1.95 0.15 1.64 -0.16
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pentanoic acid, 2-methyl- O=C(O)C(CCC)C 1.80 1.98 0.18 1.79 -0.01ethane CC 1.81 1.32 -0.49 1.44 -0.37pyrazine, 2-methyl-3-(methylthio)- n(c(SC)c(nc1)C)c1 1.81 1.63 -0.18 1.42 -0.391-propanethiol SCCC 1.81 1.76 -0.05 1.72 -0.09thiophene S1C=CC=C1 1.81 1.81 0.00 1.89 0.08benzaldehyde, 4-(dimethylamino)- O=Cc(ccc(N(C)C)c1)c1 1.81 1.89 0.08 1.80 -0.01benzenesulfonic acid, 4-methyl-, ethyl ester O=S(=O)(OCC)c(ccc(c1)C)c1 1.81 1.96 0.15 1.77 -0.04benzaldehyde, 2-hydroxy- O=Cc(c(O)ccc1)c1 1.81 2.01 0.20 1.22 -0.59phenol, 4-ethoxy- O(c(ccc(O)c1)c1)CC 1.81 2.08 0.27 1.92 0.11[1,1'-biphenyl]-4,4'-diamine, 3,3'-dimethoxy- O(c(c(N)ccc1c(ccc(N)c2OC)c2)c1)C 1.81 2.08 0.27 2.02 0.21ethanone, 1-(2-methoxyphenyl)- O=C(c(c(OC)ccc1)c1)C 1.82 1.75 -0.07 1.71 -0.11pyrazine, 2-ethoxy-3-methyl- O(c(nccn1)c1C)CC 1.82 1.95 0.13 1.64 -0.183,6-acridinediamine n(c(c(ccc1N)cc2ccc(N)c3)c1)c23 1.83 1.48 -0.35 2.10 0.27benzoic acid, 3-nitro- O=C(O)c(cccc1N(=O)(=O))c1 1.83 1.69 -0.14 1.52 -0.31benzenamine, 4-chloro- Nc(ccc(c1)Cl)c1 1.83 1.72 -0.11 1.95 0.122-propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)-, (2Z)-2-butenedioate (1:1)
N1(C2=NSN=C2OCC(O)CNC(C)(C)C)CCOCC1
1.83 1.75 -0.08 1.44 -0.39
4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-
O=C(NC(C(=O)N1C(C(=O)O)C(S2)(C)C)C12)Cc(cccc3)c3
1.83 1.85 0.02 1.92 0.09
benzeneacetic acid, methyl ester O=C(OC)Cc(cccc1)c1 1.83 2.08 0.25 2.03 0.205,12-naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-alphal-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-
COc4cccc5C(=O)c3c(O)c2CC(O)(CC(OC1CC(N)C(O)C(C)O1)c2c(O)c3C(=O)c45)C(C)=O
1.83 2.19 0.36 1.68 -0.15
cyclohexanol, 2-methyl- OC(C(CCC1)C)C1 1.84 2.05 0.21 1.80 -0.04benzenamine, 2,6-dimethyl- Nc(c(ccc1)C)c1C 1.84 2.17 0.33 1.77 -0.07benzenepropanoic acid O=C(O)CCc(cccc1)c1 1.84 2.29 0.45 1.84 0.00imidazo[2,1-b]thiazole, 2,3,5,6-tetrahydro-6-phenyl- N3=C2N(CC3c1ccccc1)CCS2 1.84 2.87 1.03 2.20 0.361-dodecanamine, hydrochloride CCCCCCCCCCCCN(H)(H)(H)Cl 1.85 1.58 -0.27 1.64 -0.21benzene, nitro- N(=O)(=O)c(cccc1)c1 1.85 1.81 -0.04 1.89 0.04furan, 2-methyl- C1=C(C)OC=C1 1.85 1.91 0.06 1.75 -0.10benzenamine, 2-nitro- N(=O)(=O)c(c(N)ccc1)c1 1.85 2.02 0.17 1.43 -0.42ethanol, 2-(hexyloxy)- O(CCCCCC)CCO 1.86 1.55 -0.31 1.82 -0.043-pentanone, 2,4-dimethyl- O=C(C(C)C)C(C)C 1.86 1.58 -0.28 1.91 0.05methane, bromotrifluoro- FC(F)(F)Br 1.86 1.59 -0.27 1.55 -0.31benzoic acid, 4-amino-, ethyl ester O=C(OCC)c(ccc(N)c1)c1 1.86 1.80 -0.06 2.20 0.34benzenepropanoic acid, -oxo-, ethyl ester O=C(OCC)CC(=O)c(cccc1)c1 1.87 1.71 -0.16 1.71 -0.16benzoic acid O=C(O)c(cccc1)c1 1.87 1.87 0.00 1.72 -0.152-propenoic acid, 2-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
O=C(OCCOCCOCCOC(=O)C(=C)C)C(=C)C
1.88 1.66 -0.22 1.58 -0.30
2-hexanone, 5-methyl- O=C(CCC(C)C)C 1.88 1.66 -0.22 1.88 0.002-propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
CC(C)NCC(O)COc1ccc(CCOC)cc1 1.88 1.69 -0.19 1.80 -0.08
benzenamine, 3-chloro- Nc(cccc1Cl)c1 1.88 1.72 -0.16 1.93 0.05methanone, phenyl-2-pyridinyl- O=C(c(cccc1)c1)c(nccc2)c2 1.88 1.96 0.08 2.13 0.25benzenepropanol OCCCc(cccc1)c1 1.88 2.06 0.18 2.00 0.12benzoic acid, 2-amino-, methyl ester O=C(OC)c(c(N)ccc1)c1 1.88 2.26 0.38 1.60 -0.28pyridine, 2,4,6-trimethyl- n(c(cc(c1)C)C)c1C 1.88 2.45 0.57 2.10 0.22benzoic acid, 4-nitro- O=C(O)c(ccc(N(=O)(=O))c1)c1 1.89 1.69 -0.20 1.51 -0.38benzenesulfonic acid, 5-chloro-2-[4-chloro-2-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]phenoxy]-, monosodium salt
[Na]OS(=O)(=O)c1cc(Cl)ccc1Oc2ccc(Cl)cc2NC(=O)Nc3ccc(Cl)c(Cl)c3
1.89 1.82 -0.07 4.86 2.97
2,4,6-cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
O=C1C=CC=C(C(C)C)C=C1O 1.89 1.83 -0.06 1.82 -0.07
ethane, 1,1,2-trichloro- ClCC(Cl)Cl 1.89 2.01 0.12 2.02 0.132H-1-benzopyran-2-one, 7-hydroxy-4-methyl- c1(O)cc2OC(=O)C=C(C)c2cc1 1.90 1.58 -0.32 2.19 0.29benzenamine, 2-chloro- Nc(c(ccc1)Cl)c1 1.90 1.72 -0.18 1.93 0.032-propenal, 3-phenyl- O=CC=Cc(cccc1)c1 1.90 1.82 -0.08 2.00 0.10propane, 2-chloro- C(Cl)(C)C 1.90 2.00 0.10 1.49 -0.411,4-naphthalenediol Oc(c(c(c(O)c1)ccc2)c2)c1 1.90 2.21 0.31 1.96 0.062,7-naphthalenediol Oc(ccc(c1cc(O)c2)c2)c1 1.90 2.21 0.31 2.03 0.13benzaldehyde, 2,5-dimethoxy- O=Cc(c(OC)ccc1OC)c1 1.91 1.87 -0.04 1.51 -0.40phenol, 4-nitro- N(=O)(=O)c(ccc(O)c1)c1 1.91 1.91 0.00 1.93 0.02pregna-1,4-diene-3,20-dione, 16,21-bis(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11-beta,16-alpha-)-
O=C1C=C2CCC3C4CC(OC(=O)C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)
1.92 1.51 -0.41 2.05 0.13
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C2(C)C=C1 benzene, (methoxymethyl)- O(Cc(cccc1)c1)C 1.92 1.77 -0.15 1.69 -0.231,4-naphthalenedione, 5-hydroxy- Oc1cccc2C(=O)C=CC(=O)c12 1.92 1.96 0.04 1.93 0.01ethanone, 1-(2-hydroxyphenyl)- O=C(c(c(O)ccc1)c1)C 1.92 1.97 0.05 1.57 -0.35hexanoic acid O=C(O)CCCCC 1.92 2.05 0.13 1.88 -0.04butane, 1,1-[oxybis(2,1-ethanediyloxy)]bis- O(CCOCCOCCCC)CCCC 1.92 2.46 0.54 2.48 0.56strychnidin-10-one O=C(N(c(c(C1(C(N(C2)CC(C3C4C5
OC6)=C6)C3)C2)ccc7)c7)C14)C51.93 1.85 -0.08 1.68 -0.25
acetic acid, 2-methylphenyl ester O=C(Oc(c(ccc1)C)c1)C 1.93 2.14 0.21 1.96 0.03pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11-beta,16-beta)-
C1=CC(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C12C
1.94 1.72 -0.22 1.93 -0.01
2-propenoic acid, 2-methyl-, ethyl ester O=C(OCC)C(=C)C 1.94 1.77 -0.17 1.69 -0.25phenol, 4-methyl- Oc(ccc(c1)C)c1 1.94 2.06 0.12 1.95 0.01benzenamine, 4-methoxy-2-nitro- N(=O)(=O)c(c(N)ccc1OC)c1 1.94 2.10 0.16 1.61 -0.331,5-naphthalenediol Oc(c(c(c(O)cc1)cc2)c1)c2 1.94 2.21 0.27 1.96 0.021,7-naphthalenediol Oc1ccc2cccc(O)c2c1 1.94 2.21 0.27 2.00 0.062-propen-1-ol, 3-phenyl- OCC=Cc(cccc1)c1 1.95 1.84 -0.11 1.93 -0.02xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride
CCN(CC)c4ccc3c(c1ccccc1C(O)=O)c2ccc(cc2oc3c4)=N(Cl)(CC)CC
1.95 1.85 -0.10 1.20 -0.75
ethane, 1,1-thiobis- S(CC)CC 1.95 1.90 -0.05 2.46 0.51phenol, 2-methyl- Oc(c(ccc1)C)c1 1.95 2.06 0.11 1.89 -0.062-propenenitrile, 3-phenyl- C(#N)C=Cc(cccc1)c1 1.96 1.84 -0.12 2.01 0.05benzoic acid, 4-methoxy- O=C(O)c(ccc(OC)c1)c1 1.96 1.96 0.00 1.63 -0.332,2 :6 ,2-terpyridine n(c(ccc1)c(nc(c(nccc2)c2)cc3)c3)c1 1.96 1.96 0.00 2.78 0.82benzoic acid, 4-hydroxy-, methyl ester O=C(OC)c(ccc(O)c1)c1 1.96 2.00 0.04 2.17 0.21ethane, 1,2-dibromo- BrCCBr 1.96 2.01 0.05 2.08 0.12phenol, 3-methyl- Oc(cccc1C)c1 1.96 2.06 0.10 1.93 -0.03acetic acid, phenylmethyl ester O=C(OCc(cccc1)c1)C 1.96 2.08 0.12 2.07 0.11benzenamine, 4-ethyl- Nc(ccc(c1)CC)c1 1.96 2.11 0.15 1.91 -0.05cyclohexanecarboxylic acid O=C(O)C(CCCC1)C1 1.96 2.36 0.40 1.88 -0.08pyrazine, 2-methyl-3-(2-methylpropyl)- n(c(c(nc1)CC(C)C)C)c1 1.96 2.43 0.47 2.04 0.08methane, trichloro- C(Cl)(Cl)Cl 1.97 1.52 -0.45 1.67 -0.30benzeneethanol, alpha-methyl- OC(C)Cc(cccc1)c1 1.97 1.98 0.01 1.95 -0.021,3-naphthalenediol Oc(c(c(ccc1)cc2O)c1)c2 1.97 2.21 0.24 2.02 0.052(1H)-naphthalenone, octahydro-, cis- O=C(CCC(C1CCC2)C2)C1 1.97 2.49 0.52 2.85 0.88propane, 1,1,1-triethoxy- O(C(OCC)(OCC)CC)CC 1.97 3.10 1.13 1.89 -0.087-quinolinol n(c(c(ccc1O)cc2)c1)c2 1.98 1.66 -0.32 1.93 -0.052-heptanone O=C(CCCCC)C 1.98 1.73 -0.25 1.92 -0.06benzenemethanamine, N,N-dimethyl- N(Cc(cccc1)c1)(C)C 1.98 1.75 -0.23 1.84 -0.142H-1-benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-
O=C1Oc2ccccc2C(O)=C1C(CC(=O)C)c3ccc(N(=O)=O)cc3
1.98 2.05 0.07 2.53 0.55
phenol, 3-ethoxy- O(c(cccc1O)c1)CC 1.98 2.08 0.10 1.88 -0.10benzene, 1-methyl-2,4-dinitro- N(=O)(=O)c(ccc(c1N(=O)(=O))C)c1 1.98 2.18 0.20 1.90 -0.08propane, 1,2-dichloro- ClCC(Cl)C 1.98 2.25 0.27 2.13 0.15ethanol, 2-(4-chlorophenoxy)- O(c(ccc(c1)Cl)c1)CCO 1.99 1.74 -0.25 1.91 -0.081,3-butadiene C(C=C)=C 1.99 2.03 0.04 1.94 -0.05benzene, 1,1-[sulfinylbis(methylene)]bis- O=S(Cc(cccc1)c1)Cc(cccc2)c2 1.99 2.19 0.20 2.28 0.291,4-benzenedicarboxylic acid O=C(O)c(ccc(c1)C(=O)O)c1 2.00 1.76 -0.24 1.01 -0.99phenol, 3-nitro- N(=O)(=O)c(cccc1O)c1 2.00 1.91 -0.09 1.92 -0.08pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6-alpha,11 )-
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
2.00 2.06 0.06 2.34 0.34
ethane, iodo- C(C)I 2.00 2.08 0.08 2.29 0.29ethane, hexafluoro- FC(F)(F)C(F)(F)F 2.00 2.15 0.15 2.46 0.46benzene, nitroso- O=Nc(cccc1)c1 2.01 1.86 -0.15 1.41 -0.60benzothiazole c1ccc2ncsc2c1 2.01 2.17 0.16 2.13 0.128-quinolinol n(c(c(ccc1)cc2)c1O)c2 2.02 1.66 -0.36 1.91 -0.11benzoic acid, 3-methoxy- O=C(O)c(cccc1OC)c1 2.02 1.96 -0.06 1.61 -0.41cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5 ,7-alpha,12-alpha)-
O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C
2.02 3.52 1.50 2.26 0.24
1H-indazole, 5-nitro- O=N(=O)c(ccc(NN=C1)c12)c2 2.03 1.05 -0.98 1.54 -0.491-hexanol OCCCCCC 2.03 1.82 -0.21 2.03 0.002-propanol, 1,1,1-trichloro-2-methyl- OC(C(Cl)(Cl)Cl)(C)C 2.03 2.09 0.06 2.31 0.28quinoline n(c(c(ccc1)cc2)c1)c2 2.03 2.14 0.11 2.19 0.16benzoic acid, 5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]-
NS(=O)(=O)c2cc(C(=O)(O))c(NCc1ccco1)cc2Cl
2.03 2.32 0.29 2.71 0.68
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quinoxaline, 5-methyl- n(c(c(nc1)ccc2)c2C)c1 2.04 1.66 -0.38 1.54 -0.50benzoic acid, 2-methoxy-, methyl ester O=C(OC)c(c(OC)ccc1)c1 2.04 1.91 -0.13 2.06 0.02propane, 1-chloro- ClCCC 2.04 2.07 0.03 2.09 0.05benzene, 1,4-dimethoxy- O(c(ccc(OC)c1)c1)C 2.04 2.15 0.11 2.05 0.012H-1,4-benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-
c1c(Br)cc2C(c3ncccc3)=NCC(=O)Nc2c1
2.05 1.93 -0.12 2.09 0.04
benzoic acid, 2-chloro- O=C(O)c(c(ccc1)Cl)c1 2.05 2.18 0.13 2.39 0.341-hexanamine NCCCCCC 2.06 1.82 -0.24 1.98 -0.08benzeneethanamine, N-alpha-dimethyl- CNC(C)Cc1ccccc1 2.07 2.22 0.15 2.23 0.16isoquinoline n(ccc(c1ccc2)c2)c1 2.08 2.14 0.06 2.14 0.067-oxabicyclo[4.1.0]heptane, 3-ethenyl- O(C1CC(C=C)CC2)C12 2.08 2.43 0.35 1.65 -0.43acetonitrile, trichloro- C(#N)C(Cl)(Cl)Cl 2.09 1.21 -0.88 1.80 -0.29methane, trichloronitro- N(=O)(=O)C(Cl)(Cl)Cl 2.09 1.32 -0.77 2.10 0.01acetamide, N-(4-chlorophenyl)- O=C(Nc(ccc(c1)Cl)c1)C 2.09 1.74 -0.35 1.72 -0.37ethene, 1,2-dichloro-, (E)- C(=CCl)Cl 2.09 1.98 -0.11 1.85 -0.24acetic acid, 3-methylphenyl ester O=C(Oc(cccc1C)c1)C 2.09 2.14 0.05 1.95 -0.14phenol, 2-(1-methylethoxy)- O(c(c(O)ccc1)c1)C(C)C 2.09 2.25 0.16 2.27 0.18ethanol, 2-(ethylphenylamino)- OCCN(c(cccc1)c1)CC 2.10 1.69 -0.41 1.72 -0.382-propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyloxy)phenoxy]-
CC(C)NCC(O)COc1c(OCC=C)cccc1 2.10 1.83 -0.27 2.44 0.34
2,4,6(1H,3H,5H)-pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
2.10 2.00 -0.10 2.16 0.06
pregn-4-ene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
2.10 2.14 0.04 2.35 0.25
propane, 1-bromo- BrCCC 2.10 2.16 0.06 2.18 0.08benzene, 2-methyl-1,3-dinitro- N(=O)(=O)c(c(c(N(=O)(=O))cc1)C)c1 2.10 2.18 0.08 1.81 -0.29ethanone, 1-(4-methylphenyl)- O=C(c(ccc(c1)C)c1)C 2.10 2.22 0.12 2.11 0.012,4(1H,3H)-pyrimidinedione, 5-bromo-6-methyl-3-(1-methylpropyl)-
N1C(=O)N(C(C)CC)C(=O)C(Br)=C1C
2.11 1.68 -0.43 1.20 -0.91
benzene, (2-nitroethenyl)- N(=O)(=O)C=Cc(cccc1)c1 2.11 1.95 -0.16 2.17 0.06benzene, methoxy- O(c(cccc1)c1)C 2.11 2.07 -0.04 2.10 -0.01acetic acid, 4-methylphenyl ester O=C(Oc(ccc(c1)C)c1)C 2.11 2.14 0.03 1.96 -0.15benzoic acid, methyl ester O=C(OC)c(cccc1)c1 2.12 1.83 -0.29 1.98 -0.14phenol, 2-methyl-4,6-dinitro- N(=O)(=O)c(cc(N(=O)
(=O))c(O)c1C)c12.12 2.27 0.15 2.09 -0.03
4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl-
c1cc2n3c(C)nnc3CN=C(c4ccccc4)c2cc1Cl
2.12 3.87 1.75 2.23 0.11
ethanone, 2-hydroxy-1,2-diphenyl- O=C(c(cccc1)c1)C(O)c(cccc2)c2 2.13 1.84 -0.29 2.64 0.51benzene c(cccc1)c1 2.13 1.99 -0.14 2.03 -0.102-propenoic acid, 3-phenyl- O=C(O)C=Cc(cccc1)c1 2.13 2.07 -0.06 2.38 0.25ethene, 1,1-dichloro- C(=C)(Cl)Cl 2.13 2.12 -0.01 1.97 -0.161H-indole c1ccc2ccnc2c1 2.14 2.05 -0.09 2.29 0.15propane, 2-bromo- BrC(C)C 2.14 2.08 -0.06 1.83 -0.31phenol, 2-chloro- Oc(c(ccc1)Cl)c1 2.15 2.16 0.01 2.40 0.25benzenamine, N,4-dimethyl- N(c(ccc(c1)C)c1)C 2.15 2.17 0.02 2.10 -0.05methane, dichlorodifluoro- FC(F)(Cl)Cl 2.16 1.82 -0.34 2.06 -0.10threo-alpha-galacto-octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-
CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O
2.16 2.01 -0.15 1.76 -0.40
benzene, (ethoxymethyl)- O(Cc(cccc1)c1)CC 2.16 2.27 0.11 2.38 0.22benzene, 1-chloro-2,4-dinitro- N(=O)(=O)c(ccc(c1N(=O)(=O))Cl)c1 2.17 2.27 0.10 2.29 0.12spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-beta-methyl-
COc1c(Cl)c2OC(C(OC)=C3)(C(C)CC3=O)C(=O)c2c(OC)c1
2.18 1.92 -0.26 2.71 0.53
3-buten-2-one, 4-phenyl- O=C(C=Cc(cccc1)c1)C 2.18 2.04 -0.14 2.23 0.05benzamide, N,N-diethyl-3-methyl- O=C(N(CC)CC)c(cccc1C)c1 2.18 2.26 0.08 2.10 -0.08propane, 1-bromo-3-chloro- BrCCCCl 2.18 2.41 0.23 2.12 -0.06cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-
C1(=O)C(NC)(c2c(Cl)cccc2)CCCC1 2.18 3.12 0.94 2.69 0.51
2H-1,4-benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-
CN2C(=O)C(O)N=C(c1ccccc1)c3cc(Cl)ccc23
2.19 2.15 -0.04 2.16 -0.03
1-propanone, 1-phenyl- O=C(c(cccc1)c1)CC 2.19 2.16 -0.03 2.15 -0.04pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11)-
C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C)C1
2.19 2.36 0.17 2.31 0.12
1,4-naphthalenedione, 2-methyl- c1cc2C(=O)C=C(C)C(=O)c2cc1 2.20 2.21 0.01 1.91 -0.293,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, dimethyl ester
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)(=O))C(=O)OC)C
2.20 2.50 0.30 2.49 0.29
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benzene, 1,3-dimethoxy- O(c(cccc1OC)c1)C 2.21 2.15 -0.06 2.00 -0.214-heptanol OC(CCC)CCC 2.22 2.24 0.02 2.26 0.04propanenitrile, 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-
CCNc1nc(Cl)nc(NC(C)(C)C(#N))n1 2.22 2.51 0.29 2.05 -0.17
bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl- O=C(C=C(C)C12)C(C2)C1(C)C 2.23 3.21 0.98 2.30 0.072,3-naphthalenediol Oc(c(O)cc(c1ccc2)c2)c1 2.24 2.21 -0.03 2.08 -0.163-heptanol OC(CCCC)CC 2.24 2.24 0.00 2.29 0.052H-1,4-benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-
OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3(=O)
2.24 2.32 0.08 2.01 -0.23
1-naphthaleneacetic acid O=C(O)Cc(c(c(ccc1)cc2)c1)c2 2.24 2.60 0.36 2.97 0.731,4-benzenedicarboxylic acid, dimethyl ester O=C(OC)c(ccc(c1)C(=O)OC)c1 2.25 1.66 -0.59 1.83 -0.421-naphthalenamine c(c(c(N)cc1)ccc2)(c2)c1 2.25 2.25 0.00 2.27 0.022H-1,4-benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-phenyl-
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O
2.25 2.45 0.20 1.95 -0.30
benzenamine, 4-bromo- Nc(ccc(c1)Br)c1 2.26 1.97 -0.29 2.10 -0.16benzoic acid, 2-hydroxy- O=C(O)c(c(O)ccc1)c1 2.26 2.24 -0.02 1.96 -0.30benzoic acid, anhydride O=C(OC(=O)c(cccc1)c1)c(cccc2)c2 2.26 2.33 0.07 3.22 0.96benzoic acid, 4-methoxy-, methyl ester O=C(OC)c(ccc(OC)c1)c1 2.27 1.91 -0.36 2.05 -0.222-propenoic acid, 2-methyl-, 2-hydroxy-3-phenoxypropyl ester
C=C(C)C(=O)OCC(O)COc1ccccc1 2.27 1.96 -0.31 1.83 -0.44
benzenesulfonamide, 4-chloro-N-[(propylamino)carbonyl]-
c1cc(Cl)ccc1S(=O)(=O)NC(=O)NCCC
2.27 2.01 -0.26 2.15 -0.12
3-pyridinecarboxylic acid, butyl ester O=C(OCCCC)c(cccn1)c1 2.27 2.11 -0.16 2.23 -0.04benzene, fluoro- Fc(cccc1)c1 2.27 2.19 -0.08 2.18 -0.09benzoic acid, 4-methyl- O=C(O)c(ccc(c1)C)c1 2.27 2.42 0.15 2.12 -0.15propane, 1,2,3-trichloro- ClCC(Cl)CCl 2.27 2.50 0.23 2.29 0.02phenol, 2-methoxy-4-(2-propenyl)- O(c(c(O)ccc1CC=C)c1)C 2.27 2.73 0.46 2.66 0.392-naphthalenamine c(c(ccc1N)ccc2)(c2)c1 2.28 2.25 -0.03 2.30 0.021-butanethiol SCCCC 2.28 2.25 -0.03 2.51 0.232-naphthalenol, 1-nitroso- O=Nc(c(c(ccc1)cc2)c1)c2O 2.28 2.56 0.28 2.50 0.22benzeneacetic acid, ethyl ester O=C(OCC)Cc(cccc1)c1 2.28 2.57 0.29 2.48 0.20acetamide, N-(4-bromophenyl)- O=C(Nc(ccc(c1)Br)c1)C 2.29 1.99 -0.30 1.88 -0.41pyrazine, 2-methyl-6-propoxy- n1c(C)cncc1OCCC 2.29 2.45 0.16 2.08 -0.213,5-pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-
O=C2C(CCS(=O)c1ccccc1)C(=O)N(N2c3ccccc3)c4ccccc4
2.30 2.14 -0.16 2.92 0.62
benzeneacetic acid, alpha-hydroxy-alpha-phenyl- O=C(O)C(O)(c(cccc1)c1)c(cccc2)c2 2.30 2.24 -0.06 2.12 -0.18ethane, 2-bromo-2-chloro-1,1,1-trifluoro- FC(F)(F)C(Cl)Br 2.30 2.26 -0.04 2.50 0.20acetic acid, pentyl ester O=C(OCCCCC)C 2.30 2.34 0.04 2.46 0.16methane, diiodo- C(I)I 2.30 2.35 0.05 2.25 -0.05benzene, 1-methyl-2-nitro- N(=O)(=O)c(c(ccc1)C)c1 2.30 2.36 0.06 2.32 0.02acetic acid, 2-phenylethyl ester O=C(OCCc(cccc1)c1)C 2.30 2.57 0.27 2.38 0.08phenol, 2,4-dimethyl- Oc(c(cc(c1)C)C)c1 2.30 2.61 0.31 2.37 0.07benzene, (chloromethyl)- c(cccc1)(c1)CCl 2.30 2.79 0.49 2.51 0.21benzene, chloromethyl- ClCc1ccccc1 2.30 2.79 0.49 2.51 0.211H-indole-3-butanoic acid O=C(O)CCCC(c(c(N1)ccc2)c2)=C1 2.30 2.84 0.54 2.38 0.081H-indole-2-carboxylic acid c1ccc2cc(C(=O)O)nc2c1 2.31 1.94 -0.37 1.79 -0.52benzenamine, N,N-dimethyl- N(c(cccc1)c1)(C)C 2.31 2.17 -0.14 2.05 -0.262-heptanol OC(CCCCC)C 2.31 2.24 -0.07 2.34 0.03ethanone, 1-(4-chlorophenyl)- O=C(c(ccc(c1)Cl)c1)C 2.32 2.32 0.00 2.41 0.09benzenepropanoic acid, methyl ester O=C(OC)CCc(cccc1)c1 2.32 2.57 0.25 2.35 0.032-butene C(=CC)C 2.33 2.09 -0.24 2.32 -0.018-quinolinol, 2-methyl- n(c(c(ccc1)cc2)c1O)c2C 2.33 2.21 -0.12 2.52 0.19benzaldehyde, 2-chloro- O=Cc(c(ccc1)Cl)c1 2.33 2.35 0.02 2.23 -0.10thiophene, 2-methyl- C1=C(C)SC=C1 2.33 2.36 0.03 2.30 -0.03butane, 2-chloro- C(Cl)(CC)C 2.33 2.49 0.16 2.34 0.01phenol, 2,5-dimethyl- Oc(c(ccc1C)C)c1 2.33 2.61 0.28 2.35 0.021H-2,1,3-benzothiadiazin-4(3H)-one, 3-(1-methylethyl)-, 2,2-dioxide
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12
2.34 1.67 -0.67 1.86 -0.48
1-propene, 2-methyl- C(=C)(C)C 2.34 2.23 -0.11 1.87 -0.47benzenamine, 4-iodo- Nc(ccc(c1)I)c1 2.34 2.24 -0.10 2.58 0.24thiophene, 3-methyl- C1(C)=CSC=C1 2.34 2.36 0.02 2.28 -0.06benzenesulfonamide, N-[(butylamino)carbonyl]-4-methyl-
O=C(NCCCC)NS(=O)(=O)c(ccc(c1)C)c1
2.34 2.41 0.07 2.04 -0.30
[1,1-biphenyl]-4,4-diamine, 3,3-dimethyl- Nc1c(C)cc(c2cc(C)c(N)cc2)cc1 2.34 3.02 0.68 2.44 0.10benzenebutanol OCCCCc(cccc1)c1 2.35 2.55 0.20 2.45 0.10phenol, 3,5-dimethyl- Oc(cc(cc1C)C)c1 2.35 2.61 0.26 2.38 0.03propane C(C)C 2.36 1.81 -0.55 2.19 -0.17
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2-propenoic acid, butyl ester O=C(OCCCC)C=C 2.36 2.20 -0.16 2.20 -0.16butanedioic acid, [(dimethoxyphosphinothioyl)thio]-, diethylester
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
2.36 2.29 -0.07 2.67 0.31
phenol, 2,6-dimethyl- Oc(c(ccc1)C)c1C 2.36 2.61 0.25 2.32 -0.042-octanone O=C(CCCCCC)C 2.37 2.22 -0.15 2.54 0.17benzene, 1-methyl-4-nitro- N(=O)(=O)c(ccc(c1)C)c1 2.37 2.36 -0.01 2.34 -0.03benzoic acid, 3-methyl- O=C(O)c(cccc1C)c1 2.37 2.42 0.05 2.08 -0.29propane, 1,3-dibromo- BrCCCBr 2.37 2.50 0.13 2.55 0.18androst-4-en-3-one, 9-fluoro-11,17-dihydroxy-17-methyl-, (11-beta,17-beta)-
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
2.38 2.49 0.11 2.50 0.12
bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl- O=C(C(C(C1C2)(C)C)(C2)C)C1 2.38 3.04 0.66 2.85 0.47phenol, 4-chloro- Oc(ccc(c1)Cl)c1 2.39 2.16 -0.23 2.37 -0.02ethane, 1,1,2,2-tetrachloro- C(C(Cl)Cl)(Cl)Cl 2.39 2.19 -0.20 2.57 0.18benzoic acid, 2-mercapto- O=C(O)c(c(S)ccc1)c1 2.39 2.22 -0.17 1.65 -0.742H-1,4-benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
2.39 2.41 0.02 2.98 0.59
benzene, 1-chloro-4-nitro- N(=O)(=O)c(ccc(c1)Cl)c1 2.39 2.46 0.07 2.56 0.17methane, tribromo- BrC(Br)Br 2.40 1.79 -0.61 2.50 0.10pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11 )-
O=C1C=C2CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C)C=C1
2.40 2.14 -0.26 2.17 -0.23
butene C=CCC 2.40 2.17 -0.23 2.21 -0.19furan, 2-ethyl- C1=COC(CC)=C1 2.40 2.40 0.00 2.50 0.10phenol, 3-ethyl- Oc1cc(CC)ccc1 2.40 2.55 0.15 2.53 0.13benzoic acid, 2-iodo- O=C(O)c(c(ccc1)I)c1 2.40 2.70 0.30 2.51 0.112H-1,4-benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-7-nitro-
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O
2.41 2.53 0.12 2.76 0.35
urea, N'-(3-chloro-4-methylphenyl)-N,N-dimethyl- CN(C)C(=O)Nc1ccc(C)c(Cl)c1 2.41 2.58 0.17 2.25 -0.16ethene, trichloro- C(=CCl)(Cl)Cl 2.42 2.47 0.05 2.45 0.03heptanoic acid O=C(O)CCCCCC 2.42 2.54 0.12 2.41 -0.011,3-butadiene, 2-methyl- C(C=C)(=C)C 2.42 2.58 0.16 2.22 -0.201,2-benzenedicarboxylic acid, diethyl ester O=C(OCC)c(c(ccc1)C(=O)OCC)c1 2.42 2.65 0.23 2.60 0.18benzenebutanoic acid O=C(O)CCCc(cccc1)c1 2.42 2.78 0.36 2.29 -0.132(3H)-benzothiazolethione N(c(c(S1)ccc2)c2)=C1S 2.42 2.86 0.44 2.37 -0.054H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-methyl-
c1cc2n3c(C)nnc3CN=C(c4c(Cl)cccc4)c2cc1Cl
2.42 3.96 1.54 2.94 0.52
2-furanmethanol, 5-ethenyltetrahydro-alpha,alpha-5-trimethyl-, cis-
O(C(C=C)(CC1)C)C1C(O)(C)C 2.43 1.99 -0.44 1.51 -0.92
acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-
O=C(Nc(c(ccc1)C)c1C)CN(CC)CC 2.44 1.66 -0.78 1.81 -0.63
3H-1,4-benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide
CNC2=Nc1ccc(Cl)cc1C(=N(=O)C2)c3ccccc3
2.44 2.42 -0.02 2.01 -0.43
1,3-pentadiene C(=CC=C)C 2.44 2.45 0.01 2.65 0.21benzenemethanol, 4-methyl-, acetate O=C(OCc(ccc(c1)C)c1)C 2.44 2.63 0.19 2.71 0.275H-dibenz[b,f]azepine-5-carboxamide NC(=O)N2c1ccccc1C=Cc3ccccc23 2.45 2.25 -0.20 2.10 -0.35benzene, 1-methyl-3-nitro- N(=O)(=O)c(cccc1C)c1 2.45 2.36 -0.09 2.32 -0.133(2H)-isothiazolone, 2-octyl- O=C1C=CSN1CCCCCCCC 2.45 2.61 0.16 3.77 1.32estra-1,3,5(10)-triene-3,16,17-triol, (16-alpha,17 )- CC34CCC1C(CCc2cc(O)ccc12)C3C
C(O)C4O2.45 2.81 0.36 2.54 0.09
benzoic acid, 2-methyl- O=C(O)c(c(ccc1)C)c1 2.46 2.08 -0.38 2.03 -0.43phenol, 4-chloro-2-nitro- N(=O)(=O)c(c(O)ccc1Cl)c1 2.46 2.55 0.09 2.56 0.102,4-imidazolidinedione, 5,5-diphenyl- O=C1NC(=O)C(N1)
(c2ccccc2)c3ccccc3 2.47 2.16 -0.31 2.26 -0.21
benzoic acid, 4-hydroxy-, ethyl ester O=C(OCC)c(ccc(O)c1)c1 2.47 2.49 0.02 2.76 0.29phenol, 2-ethyl- Oc(c(ccc1)CC)c1 2.47 2.55 0.08 2.45 -0.021,4-pentadiene C(=C)CC=C 2.48 2.52 0.04 2.39 -0.09pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6-alpha,1-beta,1-alpha))-
C1(=O)C=C2C(F)CC3C4CC5C(C(=O)CO)(OC(C)(C)O5)C4(C)CC(O)C3(F)C2(C)C=C1
2.48 2.56 0.08 2.47 -0.01
phenol, 2,3-dimethyl- Oc(c(c(cc1)C)C)c1 2.48 2.61 0.13 2.34 -0.144-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-
N12C(=O)C(NC(=O)C4=C(C)ON=C4c3c(Cl)cccc3)C1SC(C)(C)C2C(=O)O
2.48 3.22 0.74 2.61 0.13
ethane, 1,1,1-trichloro- C(Cl)(Cl)(Cl)C 2.49 2.68 0.19 2.45 -0.04phenol, 3-chloro- Oc(cccc1Cl)c1 2.50 2.16 -0.34 2.35 -0.15benzenepropanoic acid, alpha-acetyl-, ethyl ester CCOC(=O)C(Cc1ccccc1)C(=O)C 2.52 1.92 -0.60 2.15 -0.37benzenethiol Sc(cccc1)c1 2.52 2.69 0.17 2.26 -0.26
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butane, 2-chloro-2-methyl- C(CC)(Cl)(C)C 2.52 2.94 0.42 2.95 0.43methane, trichlorofluoro- FC(Cl)(Cl)Cl 2.53 2.13 -0.40 2.25 -0.281-butene, 4-bromo- BrCCC=C 2.53 2.51 -0.02 2.24 -0.292-propenoic acid, 2-methyl-, phenylmethyl ester O=C(OCc(cccc1)c1)C(=C)C 2.53 2.98 0.45 2.86 0.33thiophene, 2-chloro- C1=CC=C(Cl)S1 2.54 2.46 -0.08 2.50 -0.04benzoic acid, 2-hydroxy-, methyl ester O=C(OC)c(c(O)ccc1)c1 2.55 2.60 0.05 2.07 -0.48phenol, 4-ethyl-, acetate CC(=O)Oc1ccc(CC)cc1 2.56 2.63 0.07 2.62 0.061-heptanamine NCCCCCCC 2.57 2.31 -0.26 2.57 0.00quinoline, 6-methyl- n(c(c(cc(c1)C)cc2)c1)c2 2.57 2.69 0.12 2.57 0.00benzoic acid, 2-amino-, ethyl ester O=C(OCC)c(c(N)ccc1)c1 2.57 2.76 0.19 1.95 -0.62phenol, 4-ethyl- Oc(ccc(c1)CC)c1 2.58 2.55 -0.03 2.54 -0.04quinoline, 2-methyl- n(c(c(ccc1)cc2)c1)c2C 2.59 2.69 0.10 2.66 0.072-propanol, 1-chloro-, phosphate (3:1) O=P(OC(CCl)C)
(OC(CCl)C)OC(CCl)C2.59 2.89 0.30 2.83 0.24
2H-1-benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-
c1ccc2C(O)=C(C(c3ccccc3)CC(=O)C)C(=O)Oc2c1
2.60 2.23 -0.37 2.41 -0.19
1H-indole, 3-methyl- c1ccc2c(C)cnc2c1 2.60 2.60 0.00 2.58 -0.02quinoline, 8-methyl- n(c(c(ccc1)cc2)c1C)c2 2.60 2.69 0.09 2.53 -0.07quinoline, 4-methyl- n(c(c(c(c1)C)ccc2)c2)c1 2.61 2.69 0.08 2.56 -0.051,3,5-triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-
n(c(nc(n1)NC(C)C)NCC)c1Cl 2.61 2.82 0.21 2.70 0.09
1-heptanol OCCCCCCC 2.62 2.31 -0.31 2.53 -0.092-propenoic acid, 3-phenyl-, methyl ester O=C(OC)C=Cc(cccc1)c1 2.62 2.36 -0.26 2.58 -0.04benzamide, N-phenyl- O=C(Nc(cccc1)c1)c(cccc2)c2 2.62 2.70 0.08 2.43 -0.19benzoic acid, ethyl ester O=C(OCC)c(cccc1)c1 2.64 2.32 -0.32 2.39 -0.25butane, 1-chloro- ClCCCC 2.64 2.56 -0.08 2.37 -0.27hexanoic acid, 2-ethyl- O=C(O)C(CCCC)CC 2.64 2.96 0.32 2.61 -0.031H-imidazole, 4,5-dihydro-2-(phenylmethyl)- c1ccccc1CC2=NCCN2 2.65 2.34 -0.31 2.05 -0.60phenol, 2-iodo- Oc(c(ccc1)I)c1 2.65 2.68 0.03 2.92 0.27benzene, 1-methoxy-4-methyl- O(c(ccc(c1)C)c1)C 2.66 2.62 -0.04 2.63 -0.032-propenoic acid, 2-methyl-, 2-methylpropyl ester O=C(OCC(C)C)C(=C)C 2.66 2.67 0.01 2.49 -0.17benzofuran c1ccc2ccoc2c1 2.67 2.54 -0.13 2.75 0.082-butene, 2-methyl- C(=CC)(C)C 2.67 2.64 -0.03 2.70 0.03benzenemethanol, alpha-phenyl- OC(c(cccc1)c1)c(cccc2)c2 2.67 2.71 0.04 2.76 0.09phenol, 2,3,6-trimethyl- Oc(c(ccc1C)C)c1C 2.67 3.15 0.48 2.72 0.05benzenemethanamine, N-(phenylmethyl)- N(Cc(cccc1)c1)Cc(cccc2)c2 2.67 3.24 0.57 2.82 0.152-propenoic acid, 3-(4-methoxyphenyl)- O=C(O)C=Cc(ccc(OC)c1)c1 2.68 2.15 -0.53 2.37 -0.31benzoic acid, 3-chloro- O=C(O)c(cccc1Cl)c1 2.68 2.52 -0.16 2.24 -0.44urea, N'-(3,4-dichlorophenyl)-N,N-dimethyl- O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1 2.68 2.67 -0.01 2.92 0.24cinchonan-9-ol OC(c(c(c(nc1)ccc2)c2)c1)C(N(CCC3
C4C=C)C4)C32.68 3.21 0.53 3.20 0.52
benzenamine, 3,4-dichloro- Nc(ccc(c1Cl)Cl)c1 2.69 2.37 -0.32 2.74 0.052,4-pyrimidinediamine, 5-(4-chlorophenyl)-6-ethyl- CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 2.69 2.41 -0.28 2.62 -0.07acetamide, N-(4-bromo-3-chloro-2-methylphenyl)- CC(=O)Nc1c(C)c(Cl)c(Br)cc1 2.69 2.62 -0.07 2.88 0.19bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, endo- OC(C(C(C1C2)(C)C)(C2)C)C1 2.69 2.85 0.16 2.83 0.14benzoic acid, 4-methyl-, methyl ester O=C(OC)c(ccc(c1)C)c1 2.70 2.38 -0.32 2.47 -0.232-naphthalenol Oc(ccc(c1ccc2)c2)c1 2.70 2.69 -0.01 2.93 0.231,5-benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-
c1ccc2N(CCN(C)C)C(=O)C(OC(=O)C)C(c3ccc(OC)cc3)Sc2c1
2.70 2.79 0.09 3.09 0.39
2-cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)- O=C(C(=CCC1C(=C)C)C)C1 2.71 3.07 0.36 2.77 0.062(3H)-furanone, 5-hexyldihydro- O=C(OC(C1)CCCCCC)C1 2.72 2.57 -0.15 3.52 0.80benzenamine, 4-chloro-2-nitro- N(=O)(=O)c(c(N)ccc1Cl)c1 2.72 2.66 -0.06 2.06 -0.664-piperidinecarboxylic acid, 1-methyl-4-phenyl-, ethyl ester
C1CN(C)CCC1(c2ccccc2)C(=O)OCC 2.72 3.03 0.31 2.90 0.18
3,5-pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
2.72 3.04 0.32 2.79 0.07
yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl ester
COC(=O)C4C(O)CCC5CN3CCc1c(nc2ccccc12)C3CC45
2.73 2.11 -0.62 2.36 -0.37
benzene, methyl- c(cccc1)(c1)C 2.73 2.54 -0.19 2.56 -0.17benzenepropanoic acid, ethyl ester O=C(OCC)CCc(cccc1)c1 2.73 3.06 0.33 2.79 0.06phenol, 2,4,6-trimethyl- Oc(c(cc(c1)C)C)c1C 2.73 3.15 0.42 2.72 -0.01benzene, 1-methoxy-2-methyl- O(c(c(ccc1)C)c1)C 2.74 2.62 -0.12 2.60 -0.14bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl- O=C(C(C(C1C2)(C)C)(C2)C)C1 2.74 3.04 0.30 2.85 0.112-oxabicyclo[2.2.2]octane, 1,3,3-trimethyl- O(C(CCC1C2)(C2)C)C1(C)C 2.74 3.13 0.39 3.36 0.62thiourea, N,N-dibutyl- N(C(=S)NCCCC)CCCC 2.75 2.57 -0.18 2.62 -0.13butane, 1-bromo- BrCCCC 2.75 2.65 -0.10 2.73 -0.02
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thiophene, 2-bromo- C1=CC=C(Br)S1 2.75 2.70 -0.05 2.60 -0.15octanenitrile C(#N)CCCCCCC 2.75 2.80 0.05 2.76 0.01pentanoic acid, 2-propyl- CCCC(CCC)C(O)=O 2.75 2.96 0.21 2.54 -0.21propane, 2-methyl- C(C)(C)C 2.76 2.23 -0.53 2.16 -0.60pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11-beta,16-beta)-
CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O
2.77 2.46 -0.31 2.60 -0.17
1-butanone, 1-phenyl- O=C(c(cccc1)c1)CCC 2.77 2.66 -0.11 2.55 -0.22benzenebutanoic acid, methyl ester COC(=O)CCCc1ccccc1 2.77 3.06 0.29 2.89 0.12benzenamine, 2,4-dichloro- Nc(c(cc(c1)Cl)Cl)c1 2.78 2.37 -0.41 2.73 -0.051H-pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-
Cc1ccc(cc1)C(=O)c2ccc(CC(O)=O)n2C
2.79 2.56 -0.23 2.81 0.02
methanone, diphenyl-, hydrazone N(N)=C(c(cccc1)c1)c(cccc2)c2 2.79 3.31 0.52 3.23 0.441(3H)-isobenzofuranone, 3-butyl- O=C(OC(c1cccc2)CCCC)c12 2.80 2.61 -0.19 3.00 0.201H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(trichloromethyl)thio]-
O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12
2.80 2.74 -0.06 3.00 0.20
alpha-glucopyranosiduronic acid, (3 ,20 )-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-o-glucopyranuronosyl-
O1C(C(=O)O)C(O)C(O)C(O)C1OC2C(O)C(O)C(C(=O)O)OC2OC3C(C)(C)C4CCC5(C)C6(C)CCC7(C)CCC(C)(C(=O)O)CC7C6=CC(=O)C5C4(C)CC3
2.80 3.19 0.39 2.78 -0.02
cholan-24-oic acid, 3,6,7-trihydroxy-, (3-alpha,5 ,6-alpha,7-alpha)-
C1C(O)CC2C(O)C(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1
2.80 3.52 0.72 2.16 -0.64
acetic acid, (2,4-dichlorophenoxy)- O=C(O)COc(c(cc(c1)Cl)Cl)c1 2.81 2.62 -0.19 2.82 0.01benzenamine, N,N,4-trimethyl- N(c(ccc(c1)C)c1)(C)C 2.81 2.72 -0.09 2.58 -0.232H-1,4-benzodiazepin-2-one, 7-chloro-1,3-dihydro-1-methyl-5-phenyl-
O=C(N(c(c(cc(c1)Cl)C(=N2)c(cccc3)c3)c1)C)C2
2.82 2.70 -0.12 2.63 -0.19
1-hexanamine, 2-ethyl- NCC(CCCC)CC 2.82 2.73 -0.09 3.10 0.28ethane, 1,2-dichloro-1,1,2,2-tetrafluoro- FC(F)(C(F)(F)Cl)Cl 2.82 2.78 -0.04 2.57 -0.25prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11-alpha,13E,15S)-
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O
2.82 3.52 0.70 3.31 0.49
methane, tetrachloro- C(Cl)(Cl)(Cl)Cl 2.83 2.44 -0.39 2.64 -0.19carbamic acid, (5-benzoyl-1h-benzimidazol-2-yl)-, methyl ester
c1c(C(=O)c3ccccc3)cc2nc(NC(=O)OC)n(H)c2c1
2.83 2.71 -0.12 2.67 -0.16
1-butanamine, N-butyl- N(CCCC)CCCC 2.83 2.77 -0.06 2.71 -0.12urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso- ClCCN(N=O)C(=O)NC1CCCCC1 2.83 2.96 0.13 2.62 -0.21benzene, chloro- c(cccc1)(c1)Cl 2.84 2.64 -0.20 2.78 -0.06propane, 2,2-thiobis- S(C(C)C)C(C)C 2.84 2.74 -0.10 3.01 0.171-naphthalenol Oc(c(c(ccc1)cc2)c1)c2 2.85 2.69 -0.16 2.79 -0.06benzenamine, N,N,2-trimethyl- N(c(c(ccc1)C)c1)(C)C 2.85 2.72 -0.13 2.56 -0.291H-isoindole-1,3(2H)-dione, 2-[(trichloromethyl)thio]-
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12
2.85 2.84 -0.01 2.92 0.07
cyclohexanone, 2-methyl-5-(1-methylethenyl)-, (2R-trans)-
O=C1CC(C(=C)C)CCC1C 2.85 2.86 0.01 2.39 -0.46
2-cyclohexen-1-one, 3-methyl-6-(1-methylethyl)- O=C(C=C(CC1)C)C1C(C)C 2.85 3.07 0.22 2.47 -0.38benzoic acid, 4-bromo- O=C(O)c(ccc(c1)Br)c1 2.86 2.76 -0.10 2.43 -0.43cyclohexene C(=CCCC1)C1 2.86 2.96 0.10 2.77 -0.091,5-hexadiene C(=C)CCC=C 2.87 3.02 0.15 3.05 0.182-propenoic acid, 2-methyl-, butyl ester O=C(OCCCC)C(=C)C 2.88 2.75 -0.13 2.59 -0.291,3(2H,9bH)-dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-
O=C(c(c(OC(C1(C(=O)C(C2(=O))C(=O)C)C)=C2)c1c(O)c3C)c3O)C
2.88 2.78 -0.10 2.77 -0.11
pyridine, 4-[(4-nitrophenyl)methyl]- N(=O)(=O)c(ccc(c1)Cc(ccnc2)c2)c1 2.88 2.88 0.00 2.74 -0.14phenol, 2-(1-methylethyl)- Oc(c(ccc1)C(C)C)c1 2.88 2.97 0.09 2.78 -0.103,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester
c1ccc(N(=O)=O)cc1C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCC
2.88 2.99 0.11 3.21 -0.07
butane C(CC)C 2.89 2.31 -0.58 2.81 -0.08propane, 2-iodo- C(C)(C)I 2.89 2.50 -0.39 2.59 -0.309H-fluorene-9-methanol OCC(c(c(c1cccc2)ccc3)c3)c12 2.89 2.69 -0.20 3.06 0.172-octanol OC(CCCCCC)C 2.90 2.73 -0.17 2.96 0.061-octanamine NCCCCCCCC 2.90 2.80 -0.10 3.24 0.34phenol, 4-(1-methylethyl)- Oc(ccc(c1)C(C)C)c1 2.90 2.97 0.07 2.84 -0.06butane, 1-isothiocyanato- N(=C=S)CCCC 2.92 2.77 -0.15 2.86 -0.06benzene, (bromomethyl)- BrCc(cccc1)c1 2.92 2.88 -0.04 2.76 -0.161H-indene c(c(C=C1)ccc2)(c2)C1 2.92 3.25 0.33 3.04 0.12azacyclotridecan-2-one O=C(NCCCCCCCCCC1)C1 2.92 3.61 0.69 3.41 0.49phenol, 2-propyl- Oc(c(ccc1)CCC)c1 2.93 3.04 0.11 2.95 0.02
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benzene, ethenyl- c(cccc1)(c1)C=C 2.95 2.89 -0.06 2.92 -0.03benzene, 1,3-dimethyl-2-nitro- N(=O)(=O)c(c(ccc1)C)c1C 2.95 2.91 -0.04 2.76 -0.19benzoic acid, 2-hydroxy-, ethyl ester O=C(OCC)c(c(O)ccc1)c1 2.95 3.09 0.14 2.76 -0.191-naphthalenol, 5,6,7,8-tetrahydro- c1c(O)c2CCCCc2cc1 2.95 3.48 0.53 2.83 -0.1219-norpregn-4-en-20-yn-3-one, 17-hydroxy-, (17-alpha)-
CC34CCC1C(CCC2=CC(=O)CCC12)C3CCC4(O)C#C
2.97 2.99 0.02 2.72 -0.25
7-oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-
O(C(CC1)(CC2)C(C)C)C12C 2.97 3.13 0.16 2.31 -0.66
1,6-octadien-3-ol, 3,7-dimethyl- OC(C=C)(CCC=C(C)C)C 2.97 3.38 0.41 2.68 -0.29bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-
O=CC(C(CC1C2)C1(C)C)=C2 2.98 2.78 -0.20 3.03 0.05
ethanone, 1-[4-(1-methylethyl)phenyl]- CC(=O)c1ccc(C(C)C)cc1 2.98 3.13 0.15 3.12 0.143-cyclohexene-1-methanol, alpha,alpha,4-trimethyl- OC(C(CCC(=C1)C)C1)(C)C 2.98 3.33 0.35 3.17 0.19silane, triethoxyphenyl- CCO[Si](c1ccccc1)(OCC)OCC 2.99 2.02 -0.97 3.93 0.94benzoic acid, 2-hydroxy-4-methyl- Cc1ccc(C(=O)(O))c(O)c1 2.99 2.79 -0.20 2.39 -0.602-propenoic acid, 3-phenyl-, ethyl ester O=C(OCC)C=Cc(cccc1)c1 2.99 2.85 -0.14 3.10 0.11benzene, bromo- c(cccc1)(c1)Br 2.99 2.88 -0.11 2.65 -0.34cyclopentane C(CCC1)C1 3.00 2.68 -0.32 2.88 -0.121-octanol OCCCCCCCC 3.00 2.81 -0.19 3.21 0.21urea, N,N-diphenyl- O=C(Nc(cccc1)c1)Nc(cccc2)c2 3.00 2.97 -0.03 3.10 0.109,10-anthracenedione, 1,4-diamino- O=C(c(c(C(=O)c1c(N)ccc2N)ccc3)c3)
c123.00 3.16 0.16 3.00 0.00
benzoic acid, propyl ester O=C(OCCC)c(cccc1)c1 3.01 2.81 -0.20 2.92 -0.09bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S-endo)-
OC(C(C(C1C2)(C)C)(C2)C)C1 3.01 2.85 -0.16 2.83 -0.18
4H-1-benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-
Oc1cc(O)c2C(=O)C=C(c3ccc(O)cc3)Oc2c1
3.02 2.84 -0.18 3.07 0.05
benzoic acid, 4-iodo- O=C(O)c(ccc(c1)I)c1 3.02 3.04 0.02 2.55 -0.47phenol, 4,4-(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide
O=S(=O)(OC(c1cccc2)(c(ccc(O)c3)c3)c(ccc(O)c4)c4)c12
3.02 3.21 0.19 3.15 0.13
phenol, 2-methoxy-4-(1-propenyl)- O(c(c(O)ccc1C=CC)c1)C 3.04 2.65 -0.39 2.79 -0.25benzoic acid, 4-hydroxy-, propyl ester O=C(OCCC)c(ccc(O)c1)c1 3.04 2.98 -0.06 3.28 0.24cyclohexanone, 5-methyl-2-(1-methylethyl)-, trans- O=C(C(CCC1C)C(C)C)C1 3.05 2.87 -0.18 2.65 -0.40benzene, 1-bromo-4-methoxy- O(c(ccc(c1)Br)c1)C 3.05 2.96 -0.09 2.93 -0.12octanoic acid O=C(O)CCCCCCC 3.05 3.03 -0.02 2.92 -0.13benzenamine, 4-butyl- Nc(ccc(c1)CCCC)c1 3.05 3.10 0.05 2.95 -0.102-naphthalenecarboxylic acid, 3-hydroxy- O=C(O)c(c(O)cc(c1ccc2)c2)c1 3.05 3.42 0.37 3.30 0.251,3-benzenedicarbonitrile, 2,4,5,6-tetrachloro- N#Cc(c(c(c(c1C#N)Cl)Cl)Cl)c1Cl 3.05 3.66 0.61 3.98 0.93erythromycin CCC3OC(=O)C(C)C(OC1CC(C)
(OC)C(O)C(C)O1)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C3(C)O
3.06 2.48 -0.58 2.37 -0.69
2H-1,2-benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide
CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3
3.06 2.58 -0.48 2.20 -0.86
phenol, 2,5-dichloro- Oc(c(ccc1Cl)Cl)c1 3.06 2.80 -0.26 3.13 0.07phenol, 2,4-dichloro- Oc(c(cc(c1)Cl)Cl)c1 3.06 2.80 -0.26 3.14 0.08cyclohexanone, 5-methyl-2-(1-methylethylidene)- O=C(C(=C(C)C)CCC1C)C1 3.08 3.20 0.12 2.36 -0.72phenol, 4-(1-methylpropyl)- Oc(ccc(c1)C(CC)C)c1 3.08 3.46 0.38 3.35 0.27cholan-24-oic acid, 3,6-dihydroxy-, (3-alpha,5 ,6-alpha)-
O=C(CCC(C1C2(CCC3C4(C(C(CC3C2CC1)O)(CC(CC4)O))C)C)C)O
3.08 5.06 1.98 2.98 -0.10
benzeneacetic acid, alpha-phenyl- O=C(O)C(c(cccc1)c1)c(cccc2)c2 3.09 3.06 -0.03 2.79 -0.30[1,1-biphenyl]-2-ol Oc(c(c(cccc1)c1)ccc2)c2 3.09 3.28 0.19 3.21 0.12benzene, (2-bromoethyl)- BrCCc(cccc1)c1 3.09 3.37 0.28 3.28 0.19cyclohexanol, 4-(1,1-dimethylethyl)- OC(CCC(C(C)(C)C)C1)C1 3.09 3.42 0.33 3.29 0.20phenol, 4-chloro-3-methyl- Oc(ccc(c1C)Cl)c1 3.10 2.70 -0.40 2.74 -0.362,4-oxazolidinedione, 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-
c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)
3.10 3.03 -0.07 2.81 -0.29
propane, 2,2-dimethyl- C(C)(C)(C)C 3.11 2.69 -0.42 2.95 -0.16benzene, 1,2-dichloro-4,5-dimethoxy- COc1c(OC)cc(Cl)c(Cl)c1 3.11 2.93 -0.18 3.34 0.23benzene, 1,2-dimethyl- c(c(ccc1)C)(c1)C 3.12 3.09 -0.03 3.16 0.04benzene, 1,2-dichloro-4-nitro- N(=O)(=O)c(ccc(c1Cl)Cl)c1 3.12 3.10 -0.02 3.11 -0.012-cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, (1R-cis)-
C1(C)=CCC(C(C)=C)CC1O 3.12 3.29 0.17 2.41 -0.71
propanoic acid, 2-(4-chloro-2-methylphenoxy)- O=C(O)C(Oc(c(cc(c1)Cl)C)c1)C 3.13 2.94 -0.19 2.87 -0.26benzenemethanamine, N-phenyl- N(c(cccc1)c1)Cc(cccc2)c2 3.13 3.03 -0.10 3.27 0.14benzenamine, N-nitroso-N-phenyl- O=NN(c(cccc1)c1)c(cccc2)c2 3.13 3.16 0.03 3.20 0.071-cyclohexene-1-carboxaldehyde, 4-(1- O=CC(=CCC(C(=C)C)C1)C1 3.13 3.34 0.21 2.97 -0.16
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methylethenyl)-2-nonanone O=C(CCCCCCC)C 3.14 2.71 -0.43 3.08 -0.06benzene, ethyl- c(cccc1)(c1)CC 3.15 3.03 -0.12 3.27 0.12benzene, 1,4-dimethyl- c(ccc(c1)C)(c1)C 3.15 3.09 -0.06 3.15 0.00bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl- C1(C)(C)C2C(O)C=C(C1C2)C 3.16 2.73 -0.43 2.07 -1.09ethane, 1,1,2-trichloro-1,2,2-trifluoro- FC(F)(C(F)(Cl)Cl)Cl 3.16 3.09 -0.07 3.03 -0.133,5-pyrazolidinedione, 4-butyl-1,2-diphenyl- O=C(N(N(C1(=O))c(cccc2)c2)c(cccc3
)c3)C1CCCC3.16 3.52 0.36 2.81 -0.35
1,5-cyclooctadiene C(=CCCC=CC1)C1 3.16 3.73 0.57 3.58 0.42bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, (1S-endo)-
OC(C(CC1C2)(C2)C)C1(C)C 3.17 2.85 -0.32 2.30 -0.87
1-cyclohexene-1-methanol, 4-(1-methylethenyl)- OCC(=CCC(C(=C)C)C1)C1 3.17 3.36 0.19 2.50 -0.673-cyclohexene-1-ethanol, 4-methyl--methylene- OCC(C(CCC(=C1)C)C1)=C 3.17 3.36 0.19 2.55 -0.62benzoic acid, 1-methylethyl ester O=C(OC(C)C)c(cccc1)c1 3.18 2.74 -0.44 2.72 -0.462-naphthaleneacetic acid, 6-methoxy-alpha-methyl-, (alpha-S)-
COc2ccc1cc(ccc1c2)C(C)C(O)=O 3.18 3.10 -0.08 3.29 0.11
methanone, diphenyl- O=C(c(cccc1)c1)c(cccc2)c2 3.18 3.15 -0.03 3.03 -0.15pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6-alpha,11-beta,16-alpha)-
O=C1C=C2C(F)CC3C4CC5OC(C)(C)OC5(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C)C=C1
3.19 2.77 -0.42 2.93 -0.26
naphthalene, 1-nitro- N(=O)(=O)c(c(c(ccc1)cc2)c1)c2 3.19 2.99 -0.20 3.20 0.01cyclohexanol, 5-methyl-2-(1-methylethyl)- OC(C(CCC1C)C(C)C)C1 3.19 3.38 0.19 2.68 -0.51phenol, 4-propyl- Oc(ccc(c1)CCC)c1 3.20 3.04 -0.16 3.01 -0.19benzene, 1,3-dimethyl- c(cccc1C)(c1)C 3.20 3.09 -0.11 3.15 -0.05[1,1-biphenyl]-4-ol Oc(ccc(c(cccc1)c1)c2)c2 3.20 3.28 0.08 3.24 0.04azulene C1=CC=C2C=CC=C2C=C1 3.20 3.38 0.18 3.51 0.317-oxabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethenyl)-
O(C1(CCC(C(=C)C)C2)C)C12 3.20 3.43 0.23 2.81 -0.39
cyclohexane, bromo- BrC(CCCC1)C1 3.20 3.45 0.25 3.63 0.43prost-13-en-1-oic acid, 11,15-dihydroxy-9-oxo-, (11-alpha,13E,15S)-
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
3.20 3.73 0.53 3.04 -0.16
butane, 1,1-oxybis- O(CCCC)CCCC 3.21 3.01 -0.20 3.04 -0.17cyclohexanol, 2-methyl-5-(1-methylethenyl)- OC(C(CCC1C(=C)C)C)C1 3.21 3.37 0.16 2.70 -0.51bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl- OCC(C(CC1C2)C1(C)C)=C2 3.22 2.80 -0.42 2.71 -0.51ethane, pentachloro- C(C(Cl)Cl)(Cl)(Cl)Cl 3.22 3.11 -0.11 3.21 -0.01androst-5-en-17-one, 3-hydroxy-, (3b)- C1C(O)CC2=CCC3C4CCC(=O)C4(C
)CCC3C2(C)C1 3.23 2.98 -0.25 3.53 0.30
1-hexadecanaminium, N,N,N-trimethyl-, chloride CCCCCCCCCCCCCCCCN(Cl)(C)(C)C
3.23 3.18 -0.05 2.48 -0.75
[1,1-biphenyl]-3-ol Oc(cccc1c(cccc2)c2)c1 3.23 3.28 0.05 3.19 -0.041,2-benzenedicarboxylic acid, di-2-propenyl ester O=C(OCC=C)c(c(ccc1)C(=O)OCC=C
)c13.23 3.36 0.13 2.71 -0.52
silane, tetramethyl- C[Si](C)(C)C 3.24 2.72 -0.52 2.06 -1.18bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo- OC(C(C(C1C2)(C)C)(C2)C)C1 3.24 2.85 -0.39 2.83 -0.41benzene, iodo- c(cccc1)(c1)I 3.25 3.16 -0.09 3.00 -0.25phenol, 4,5-dichloro-2-methoxy- COc1cc(Cl)c(Cl)cc1O 3.26 2.63 -0.63 3.07 -0.193-cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)- OC(CCC(=C1)C)(C1)C(C)C 3.26 3.33 0.07 2.81 -0.45butanoic acid, 3-methyl-, phenylmethyl ester O=C(OCc(cccc1)c1)CC(C)C 3.26 3.48 0.22 3.35 0.09ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl- CN(C)CCOC(c1ccccc1)c2ccccc2 3.27 3.11 -0.16 3.44 0.17phenol, 4-chloro-3,5-dimethyl- Oc(cc(c(c1C)Cl)C)c1 3.27 3.25 -0.02 3.14 -0.13benzamide, 2-hydroxy-N-phenyl- O=C(Nc(cccc1)c1)c(c(O)ccc2)c2 3.27 3.30 0.03 2.65 -0.62phenol, 2-(1-methylpropyl)- Oc(c(ccc1)C(CC)C)c1 3.27 3.46 0.19 3.14 -0.131,2-benzenedicarboxylic acid, dipropyl ester O=C(OCCC)c(c(ccc1)C(=O)OCCC)c
13.27 3.63 0.36 3.54 0.27
carbonic acid, diphenyl ester O=C(Oc(cccc1)c1)Oc(cccc2)c2 3.28 3.21 -0.07 3.35 0.07benzene, isothiocyanato- N(c(cccc1)c1)=C=S 3.28 3.33 0.05 3.08 -0.20terpineol OC(C1CC=C(CC1)C)(C)C 3.28 3.33 0.05 3.17 -0.11thiocyanic acid, (2-benzothiazolylthio)methyl ester c1ccc2N=C(SCSC(#N))Sc2c1 3.30 3.12 -0.18 3.29 -0.01naphthalene c(c(ccc1)ccc2)(c1)c2 3.30 3.17 -0.13 3.33 0.03phenol, 5-methyl-2-(1-methylethyl)- Oc(c(ccc1C)C(C)C)c1 3.30 3.52 0.22 3.16 -0.14benzenamine, N,N-diethyl- N(c(cccc1)c1)(CC)CC 3.31 3.15 -0.16 3.43 0.12phenol, 2-(1,1-dimethylethyl)- Oc(c(ccc1)C(C)(C)C)c1 3.31 3.42 0.11 3.35 0.04phenol, 4-(1,1-dimethylethyl)- Oc(ccc(c1)C(C)(C)C)c1 3.31 3.42 0.11 3.47 0.16benzene, 1,1-[oxybis(methylene)]bis- O(Cc(cccc1)c1)Cc(cccc2)c2 3.31 3.48 0.17 3.42 0.11androst-4-en-3-one, 17-hydroxy-, (17 )- C1C(=O)C=C2CCC3C4CCC(O)C4(C
)CCC3C2(C)C13.32 3.27 -0.05 2.99 -0.33
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phenol, 4,4-(1-methylethylidene)bis- Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1 3.32 3.64 0.32 3.81 0.49phenol, 4,4-thiobis- Oc(ccc(Sc(ccc(O)c1)c1)c2)c2 3.34 3.33 -0.01 3.73 0.39propanamide, 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-
c1c(C(F)(F)F)c(N(=O)=O)ccc1NC(=O)C(C)C
3.35 3.51 0.16 2.55 -0.80
phenol, 4-phenoxy- O(c(ccc(O)c1)c1)c(cccc2)c2 3.35 3.57 0.22 3.32 -0.03cyclopentane, methyl- C(CCC1)(C1)C 3.37 3.10 -0.27 3.15 -0.22pentane, 1-bromo- BrCCCCC 3.37 3.14 -0.23 3.27 -0.10ethanedione, diphenyl- O=C(c(cccc1)c1)C(=O)c(cccc2)c2 3.38 3.56 0.18 2.96 -0.42pentane C(CCC)C 3.39 2.80 -0.59 3.41 0.021-hexene C(=C)CCCC 3.39 3.15 -0.24 3.38 -0.019,10-anthracenedione O=C(c(c(C(=O)c1cccc2)ccc3)c3)c12 3.39 3.34 -0.05 2.83 -0.56ethene, tetrachloro- C(=C(Cl)Cl)(Cl)Cl 3.40 2.97 -0.43 3.13 -0.27cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1-alpha,2 ,5-alpha)-
OC(C(CCC1C)C(C)C)C1 3.40 3.38 -0.02 2.68 -0.72
3-pyridinecarbonitrile, 5-[(4-chloro-2-nitrophenyl)azo]-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-
N(=O)(=O)c1cc(Cl)ccc1N=NC2=C(O)N(CC)C(=O)C(C(#N))=C2C
3.40 3.57 0.17 3.67 0.27
benzenamine, 4-(phenylazo)- N(=Nc(cccc1)c1)c(ccc(N)c2)c2 3.41 3.19 -0.22 4.02 0.61pyridine, 2-chloro-6-(trichloromethyl)- n(c(ccc1)C(Cl)(Cl)Cl)c1Cl 3.41 3.35 -0.06 3.87 0.462-piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-
N1(CCCC)C(C(=O)Nc2c(C)cccc2C)CCCC1
3.41 3.44 0.03 3.31 -0.10
methane, tetrabromo- BrC(Br)(Br)Br 3.42 2.80 -0.62 3.30 -0.12butane, 2,3-dimethyl- C(C(C)C)(C)C 3.42 3.14 -0.28 2.84 -0.58benzene, 1-chloro-2-methyl- c(c(ccc1)Cl)(c1)C 3.42 3.18 -0.24 3.27 -0.15benzene, 1-bromo-4-methyl- c(ccc(c1)Br)(c1)C 3.42 3.43 0.01 3.35 -0.07nonanoic acid O=C(O)CCCCCCCC 3.42 3.52 0.10 3.47 0.05benzene, 1,3,5-trimethyl- c(cc(cc1C)C)(c1)C 3.42 3.63 0.21 3.64 0.22benzene, 1,2-dichloro- c(c(ccc1)Cl)(c1)Cl 3.43 3.28 -0.15 3.45 0.02cyclohexane C(CCCC1)C1 3.44 3.18 -0.26 3.46 0.02benzene, 1,4-dichloro- c(ccc(c1)Cl)(c1)Cl 3.44 3.28 -0.16 3.46 0.02cinchonan-9-ol, 6-methoxy-, (8-alpha,9R)- c12nccc(C(O)C3N4CCC(C(C=C)C4)
C3)c1cc(OC)cc23.44 3.29 -0.15 2.82 -0.62
1,3-benzenediol, 4-hexyl- Oc(c(ccc1O)CCCCCC)c1 3.45 4.04 0.59 3.77 0.321-naphthalenamine, N,N-dimethyl- N(c(c(c(ccc1)cc2)c1)c2)(C)C 3.46 3.35 -0.11 3.67 0.21peroxide, dibenzoyl O=C(OOC(=O)c(cccc1)c1)c(cccc2)c2 3.46 3.43 -0.03 2.75 -0.71naphthalene, 2-methoxy- O(c(ccc(c1ccc2)c2)c1)C 3.47 3.25 -0.22 3.37 -0.102,6-octadien-1-ol, 3,7-dimethyl- OCC=C(CCC=C(C)C)C 3.47 3.47 0.00 2.89 -0.58benzene, (2-isothiocyanatoethyl)- N(=C=S)CCc(cccc1)c1 3.47 3.50 0.03 3.41 -0.06benzene, (1-methylethenyl)- c(C(=C)C)(cccc1)c1 3.48 3.44 -0.04 3.31 -0.17phenol, 2-methyl-5-(1-methylethyl)- Oc(c(ccc1C(C)C)C)c1 3.49 3.52 0.03 3.20 -0.29naphthalene, 1,2,3,4-tetrahydro- c(c(ccc1)CCC2)(c1)C2 3.49 3.96 0.47 3.79 0.30pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11-beta,16-beta)-
O=C1C=C2CCC3C4CC(C)C(OC(=O)CC)(C(=O)CCl)C4(C)CC(O)C3(F)C2(C)C=C1
3.50 2.98 -0.52 3.49 -0.01
9,10-anthracenedione, 1,4-diamino-2-methoxy- O=C(c(c(C(=O)c1c(N)cc(OC)c2N)ccc3)c3)c12
3.50 3.24 -0.26 2.82 -0.68
benzenamine, N-phenyl- N(c(cccc1)c1)c(cccc2)c2 3.50 3.29 -0.21 3.34 -0.16cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5 ,12-alpha)-
O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1)C4)(C3O)C)C4)C
3.50 5.06 1.56 3.30 -0.20
3-pyridinecarboxylic acid, hexyl ester n1cc(C(=O)OCCCCCC)ccc1 3.51 3.10 -0.41 3.06 -0.45bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl- O=C(C(CC1C2)(C2)C)C1(C)C 3.52 3.04 -0.48 2.54 -0.9810H-phenothiazine-2-carbonitrile, 10-[3-(4-hydroxy-1-piperidinyl)propyl]-
c1ccc2Sc3ccc(C(#N))cc3N(CCCN4CCC(O)CC4)c2c1
3.52 3.93 0.41 3.78 0.26
benzene, 1,3-dichloro- c(cccc1Cl)(c1)Cl 3.53 3.28 -0.25 3.45 -0.08benzene, 1-ethyl-2-methyl- c(c(ccc1)C)(c1)CC 3.53 3.58 0.05 3.87 0.34phosphoric acid, 2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl ester
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
3.53 3.81 0.28 3.93 0.40
phenol, 2-(1-methylpropyl)-4,6-dinitro- N(=O)(=O)c(cc(N(=O)(=O))c(O)c1C(CC)C)c1
3.56 3.67 0.11 3.37 -0.19
benzoic acid, 4-hydroxy-, phenylmethyl ester O=C(OCc(cccc1)c1)c(ccc(O)c2)c2 3.56 3.70 0.14 3.66 0.102,5-pyridinedicarboxylic acid, dipropyl ester n1cc(C(=O)OCCC)ccc1C(=O)OCCC 3.57 2.12 -1.45 2.61 -0.96benzoic acid, 4-hydroxy-, butyl ester O=C(OCCCC)c(ccc(O)c1)c1 3.57 3.47 -0.10 3.81 0.241,2-benzenediol, 3,4,6-trichloro- Oc1c(Cl)cc(Cl)c(Cl)c1O 3.60 2.97 -0.63 3.55 -0.05pentane, 3-methyl- C(CC)(CC)C 3.60 3.21 -0.39 3.98 0.38pregna-1,4-diene-3,20-dione, 9-fluoro-11,21- C1=CC(=O)C=C2CCC3C4CC(C)C(O 3.60 3.94 0.34 3.76 0.16
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dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]-, (11-beta,16-beta)-
C(=O)CCCC)(C(=O)CO)C4(C)CC(O)C3(F)C12C
cyclohexane, methyl- C(CCCC1)(C1)C 3.61 3.59 -0.02 3.90 0.29benzene, ethylmethyl- Cc1ccc(cc1)CC 3.63 3.58 -0.05 3.83 0.20benzene, 1,2,4-trimethyl- c(ccc(c1C)C)(c1)C 3.63 3.63 0.00 3.62 -0.01ethanol, 2-(octylthio)- OCCSCCCCCCCC 3.64 3.38 -0.26 3.88 0.24benzene, 1,2-dibromo- c(c(ccc1)Br)(c1)Br 3.64 3.77 0.13 3.77 0.13phenol, 4-butyl- Oc(ccc(c1)CCCC)c1 3.65 3.53 -0.12 3.55 -0.102-propanol, 1,3-dichloro-, phosphate (3:1) O=P(OC(CCl)CCl)
(OC(CCl)CCl)OC(CCl)CCl3.65 3.65 0.00 3.26 -0.39
benzene, (1-methylethyl)- c(cccc1)(c1)C(C)C 3.66 3.45 -0.21 3.67 0.01benzene, 1,2,3-trimethyl- c(c(c(cc1)C)C)(c1)C 3.66 3.63 -0.03 3.63 -0.039(10H)-anthracenone O=C(c(c(ccc1)Cc2cccc3)c1)c23 3.66 3.81 0.15 3.57 -0.09benzenemethanol, alpha,alpha-diphenyl- OC(c(cccc1)c1)
(c(cccc2)c2)c(cccc3)c33.68 4.38 0.70 4.31 0.63
benzene, propyl- c(cccc1)(c1)CCC 3.69 3.52 -0.17 3.86 0.17methanesulfenamide, 1,1-dichloro-N-[(dimethylamino)sulfonyl]-1-fluoro-N-phenyl-
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
3.70 2.72 -0.98 3.55 -0.15
4,7-methano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-
CCCCC(CC)CN3C(=O)C2C1CC(C=C1)C2C3(=O)
3.70 3.76 0.06 3.78 0.08
benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-
O=C(O)c(c(N(=O)(=O))ccc1Oc(c(cc(c2)C(F)(F)F)Cl)c2)c1
3.70 4.17 0.47 3.87 0.17
1,2-benzenediol, 3,4,5-trichloro- c1(O)c(O)c(Cl)c(Cl)c(Cl)c1 3.71 2.97 -0.74 3.53 -0.18cyclohexanamine, N-cyclohexyl-N-methyl- N(C(CCCC1)C1)(C(CCCC2)C2)C 3.71 4.58 0.87 4.85 1.143H-indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
O=C(c(c(N1)ccc2)c2)C1=C(Nc(c3ccc4)c4)C3(=O)
3.72 3.11 -0.61 2.76 -0.96
9H-carbazole n(c(c(c1cccc2)ccc3)c3)c12 3.72 3.23 -0.49 3.69 -0.03phenol, 2,3,4-trichloro-6-methoxy- COc1cc(Cl)c(Cl)c(Cl)c1O 3.72 3.27 -0.45 3.81 0.09cyclohexane, 1,2,3,4,5,6-hexachloro-, (1a,2a,3b,4a,5a,6b)-
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl 3.72 4.26 0.54 3.94 0.22
phenol, 3,4,5-trichloro-2,6-dimethoxy- Oc1c(OC)c(Cl)c(Cl)c(Cl)c1OC 3.74 3.10 -0.64 3.81 0.079,10-anthracenedione, 1-amino- O=C(c(c(c(N)cc1)C(=O)c2cccc3)c1)c
233.74 3.53 -0.21 3.21 -0.53
benzenamine, 4-nitro-N-phenyl- N(=O)(=O)c(ccc(Nc(cccc1)c1)c2)c2 3.74 3.69 -0.05 3.62 -0.12propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylethyl) ester
S1C=CSC1=C(C(=O)OC(C)C)C(=O)OC(C)C
3.75 2.57 -1.18 3.58 -0.17
ethanol, 2-butoxy-, phosphate (3:1) O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC
3.75 3.00 -0.75 3.31 -0.44
2,2-bithiophene S1C=CC=C1C2=CC=CS2 3.75 3.40 -0.35 4.06 0.31pregna-1,4-diene-3,11,20-trione, 21-chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)-, (16-beta)-
O=C1C=C2CCC3C4CC(C)C(OC(=O)CCC)(C(=O)CCl)C4(C)CC(=O)C3(F)C2(C)C=C1
3.76 3.67 -0.09 3.77 0.01
phenol, 3,4,5-trichloro-2-methoxy- COc1c(O)cc(Cl)c(Cl)c1Cl 3.77 3.27 -0.50 3.81 0.041-nonanol OCCCCCCCCC 3.77 3.30 -0.47 3.76 -0.01ethanamine, N,N-dimethyl-2-[(2-methylphenyl)phenylmethoxy]-
O(C(c(cccc1)c1)c(c(ccc2)C)c2)CCN(C)C
3.77 3.65 -0.12 3.50 -0.27
methanone, (2-hydroxy-4-methoxyphenyl)phenyl- O=C(c(cccc1)c1)c(c(O)cc(OC)c2)c2 3.79 3.52 -0.27 3.35 -0.44phenol, 2,6-bis(1-methylethyl)- Oc(c(ccc1)C(C)C)c1C(C)C 3.79 3.57 -0.22 3.81 0.02benzene, 1,4-dibromo- c(ccc(c1)Br)(c1)Br 3.79 3.77 -0.02 3.71 -0.08benzoic acid, 2-hydroxy-, propyl ester O=C(OCCC)c(c(O)ccc1)c1 3.80 3.59 -0.21 3.19 -0.61hexane, 1-bromo- BrCCCCCC 3.80 3.63 -0.17 3.88 0.08phosphorothioic acid, o,o-diethyl o-[6-methyl-2-(1-methylethyl)-4-pyrimidinyl] ester
O(P(OCC)(Oc(nc(nc1C)C(C)C)c1)=S)CC
3.81 3.86 0.05 4.45 0.64
butane, 2,2-dimethyl- C(CC)(C)(C)C 3.82 3.18 -0.64 3.74 -0.08diazene, diphenyl- N(=Nc(cccc1)c1)c(cccc2)c2 3.82 4.11 0.29 4.30 0.486-octenal, 3,7-dimethyl- O=CCC(CCC=C(C)C)C 3.83 3.53 -0.30 3.25 -0.58benzoic acid, butyl ester O=C(OCCCC)c(cccc1)c1 3.84 3.30 -0.54 3.40 -0.443-buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
O=C(C=CC(=C(CCC1)C)C1(C)C)C 3.84 4.42 0.58 4.11 0.27
benzoic acid, 4-(1,1-dimethylethyl)- O=C(O)c(ccc(c1)C(C)(C)C)c1 3.85 3.78 -0.07 3.32 -0.533-buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
O=C(C=CC(C(=CCC1)C)C1(C)C)C 3.85 4.29 0.44 4.14 0.29
pregna-1,4-diene-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-6,9-difluoro-11,17-dihydroxy-16-methyl-, (6-alpha,11-beta,16-alpha)-
O=C1C=C2C(F)CC3C4CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C3(F)C2(C)C=C1
3.86 3.69 -0.17 3.21 -0.65
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naphthalene, 2-methyl- c(c(ccc1C)ccc2)(c2)c1 3.86 3.72 -0.14 3.83 -0.0310-undecenoic acid O=C(O)CCCCCCCCC=C 3.86 4.37 0.51 3.84 -0.02methanone, bis[4-(dimethylamino)phenyl]- O=C(c(ccc(N(C)C)c1)c1)c(ccc(N(C)C
)c2)c23.87 3.50 -0.37 3.74 -0.13
naphthalene, 1-methyl- c(c(c(cc1)C)ccc2)(c2)c1 3.87 3.72 -0.15 3.84 -0.03thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl-
N(C(=S)SSC(N(CC)CC)=S)(CC)CC 3.88 3.67 -0.21 3.88 0.00
methanesulfenamide, 1,1-dichloro-N-[(dimethylamino)sulfonyl]-1-fluoro-N-(4-methylphenyl)-
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1
3.90 3.27 -0.63 3.90 0.00
hexane C(CCCC)C 3.90 3.29 -0.61 4.02 0.12naphthalene, 1-chloro- c(c(c(cc1)Cl)ccc2)(c2)c1 3.90 3.81 -0.09 3.95 0.05benzenamine, 4,4'-methylenebis[2-chloro-] Nc(c(cc(c1)Cc(ccc(N)c2Cl)c2)Cl)c1 3.91 3.47 -0.44 3.72 -0.196-octen-1-ol, 3,7-dimethyl- OCCC(CCC=C(C)C)C 3.91 3.56 -0.35 3.48 -0.43acenaphthylene, 1,2-dihydro- c(c(ccc1)ccc2)(c1CC3)c23 3.92 4.15 0.23 4.01 0.09phenol, 4-chloro-5-methyl-2-(1-methylethyl)- Oc(c(cc(c1C)Cl)C(C)C)c1 3.92 4.16 0.24 3.75 -0.17cyclohexene, 4-ethenyl- C(=CCCC1C=C)C1 3.93 3.73 -0.20 3.49 -0.441,6-octadien-3-ol, 3,7-dimethyl-, acetate O=C(OC(C=C)(CCC=C(C)C)C)C 3.93 4.39 0.46 4.03 0.10propanamide, N-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]-4-piperidinyl]-N-phenyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
O=C(N(C2(CCN(CC2)CCc3cccs3)COC)c1ccccc1)CC
3.95 3.62 -0.33 3.40 -0.55
benzene, 1,2-dichloro-4-methyl- c(ccc(c1Cl)Cl)(c1)C 3.95 3.83 -0.12 3.97 0.02terpineol, acetate O=C(OC(C1CC=C(CC1)C)(C)C)C 3.96 4.34 0.38 4.32 0.36benzoic acid, phenylmethyl ester O=C(OCc(cccc1)c1)c(cccc2)c2 3.97 3.54 -0.43 3.43 -0.54benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-
O=C(O)C(c(ccc(c1)CC(C)C)c1)C 3.97 3.79 -0.18 3.50 -0.47
benzene, 1,4-dichloro-2-methyl- c(ccc(c1C)Cl)(c1)Cl 3.97 3.83 -0.14 3.97 0.001,1-biphenyl c(c(cccc1)c1)(cccc2)c2 3.98 3.76 -0.22 4.02 0.04naphthalene, 2-chloro- c(c(ccc1Cl)ccc2)(c2)c1 3.98 3.81 -0.17 3.91 -0.072,6-octadien-1-ol, 3,7-dimethyl-, acetate, (Z)- O=C(OCC=C(CCC=C(C)C)C)C 3.98 4.48 0.50 4.11 0.131-heptene C(=C)CCCCC 3.99 3.64 -0.35 4.00 0.01phosphoric acid tributyl ester O=P(OCCCC)(OCCCC)OCCCC 4.00 3.82 -0.18 3.65 -0.35propanenitrile, 3-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl](2-hydroxyethyl)amino]-
N(=O)(=O)c(ccc(N=Nc(ccc(N(CCC(#N))CCO)c1)c1)c2Cl)c2
4.00 3.87 -0.13 4.45 0.45
benzene, 1,2,4,5-tetramethyl- c(c(cc(c1C)C)C)(c1)C 4.00 4.18 0.18 4.05 0.05benzene, 1,2,3,4-tetramethyl- c(c(c(c(c1)C)C)C)(c1)C 4.00 4.18 0.18 4.07 0.07cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate CC1CCC(C(C)C)C(C1)OC(=O)(C) 4.00 4.39 0.39 3.54 -0.46benzene, 1,2,3-trichloro-4,5-dimethoxy- COc1c(OC)c(Cl)c(Cl)c(Cl)c1 4.01 3.57 -0.44 3.94 -0.07estra-1,3,5(10)-triene-3,17-diol (17-beta)- CC34CCC1C(CCc2cc(O)ccc12)C3C
CC4O 4.01 3.94 -0.07 3.57 -0.44
benzoic acid, 2-phenylethyl ester O=C(OCCc(cccc1)c1)c(cccc2)c2 4.01 4.03 0.02 3.86 -0.15benzene, 1,2,4-trichloro- c(ccc(c1Cl)Cl)(c1)Cl 4.02 3.93 -0.09 4.08 0.062,6-octadien-1-ol, 3,7-dimethyl-, acetate, (E)- O=C(OCC=C(CCC=C(C)C)C)C 4.04 4.48 0.44 4.11 0.07benzene, 1,2,3-trichloro- c(c(c(cc1)Cl)Cl)(c1)Cl 4.05 3.93 -0.12 4.07 0.02pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11-beta,16-beta)-
C1=CC(=O)C=C2CCC3C4CC(C)C(OC(=O)CC)(C(=O)COC(=O)CC)C4(C)CC(O)C3(F)C12C
4.07 3.66 -0.41 3.38 -0.69
propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[(6-nitro-2-benzothiazolyl)azo]phenyl]amino]-
N1c2ccc(N(=O)(=O))cc2SC=1N=Nc3ccc(N(CCC(#N))CCOC(=O)C)cc3
4.08 3.83 -0.25 4.63 0.55
2-undecanone O=C(CCCCCCCCC)C 4.09 3.69 -0.40 4.25 0.16decanoic acid CCCCCCCCCC(=O)O 4.09 4.02 -0.07 3.93 -0.16benzene, methyl(1-methylethyl)- Cc1ccc(C(C)C)cc1 4.10 4.00 -0.10 4.17 0.079,10-anthracenedione, 1-(methylamino)- O=C(c(c(c(NC)cc1)C(=O)c2cccc3)c1)
c234.10 4.07 -0.03 3.02 -1.08
benzene, 1,2,3,5-tetramethyl- c(cc(c(c1C)C)C)(c1)C 4.10 4.18 0.08 4.06 -0.04[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one,1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2-alpha,6a-alpha,12a-alpha)]-
COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
4.10 4.31 0.21 2.30 -1.80
benzene, (1,1-dimethylethyl)- c(cccc1)(c1)C(C)(C)C 4.11 3.90 -0.21 4.49 0.381,2-benzenedicarboxylic acid, bis(2-methylpropyl) ester
O=C(OCC(C)C)c(c(ccc1)C(=O)OCC(C)C)c1
4.11 4.46 0.35 3.98 -0.13
dibenzofuran o(c(c(c1cccc2)ccc3)c3)c12 4.12 3.71 -0.41 3.92 -0.20phenol, 2,4,6-tribromo- Oc(c(cc(c1)Br)Br)c1Br 4.13 4.18 0.05 4.20 0.07
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benzene, 1,1-methylenebis- c(cccc1)(c1)Cc(cccc2)c2 4.14 4.02 -0.12 4.33 0.19ethane, hexachloro- C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl 4.14 4.03 -0.11 3.93 -0.211-butanol, 3-methyl-, benzoate O=C(OCCC(C)C)c(cccc1)c1 4.15 3.72 -0.43 3.59 -0.5610H-phenothiazine N(c(c(Sc1cccc2)ccc3)c3)c12 4.15 3.82 -0.33 4.19 0.04cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5 ,7-alpha)-
CC(CCC(=O)(O))C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CCC34C
4.15 5.06 0.91 3.01 -1.14
(-)-flurbiprofen OC(=O)C(C)c1cc(F)c(c2ccccc2)cc1 4.16 3.81 -0.35 3.57 -0.59bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene- C(C(CC1C2)C1(C)C)(C2)=C 4.16 4.35 0.19 3.94 -0.221,3,7-octatriene, 3,7-dimethyl- C(CCC=C(C=C)C)(=C)C 4.17 4.88 0.71 4.25 0.081,6-octadiene, 7-methyl-3-methylene- C(C=C)(=C)CCC=C(C)C 4.17 4.88 0.71 4.32 0.159H-fluorene c(c(c(c1ccc2)c2)ccc3)(c3)C1 4.18 4.02 -0.16 4.26 0.08benzene, ethenylethyl- C=Cc1ccc(cc1)CC 4.19 3.93 -0.26 3.98 -0.21benzene, 1,3,5-trichloro- c(cc(cc1Cl)Cl)(c1)Cl 4.19 3.93 -0.26 4.08 -0.111-piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10yl)propyl]-
OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4
4.20 3.82 -0.38 4.15 -0.05
1-naphthalenamine, N-phenyl- N(c(c(c(ccc1)cc2)c1)c2)c(cccc3)c3 4.20 4.47 0.27 4.57 0.37disiloxane, hexamethyl- C[Si](C)(C)O[Si](C)(C)C 4.20 4.76 0.56 2.89 -1.31diphenyl oxide O(c(cccc1)c1)c(cccc2)c2 4.21 4.05 -0.16 3.68 -0.53phenol, 4-cyclohexyl- Oc(ccc(c1)C(CCCC2)C2)c1 4.22 4.33 0.11 4.38 0.16bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene- C(C(CC1C2)C2)(C1(C)C)=C 4.22 4.35 0.13 4.56 0.34benzene, 2,4-dichloro-1-methyl- c(ccc(c1Cl)C)(c1)Cl 4.24 3.83 -0.41 3.95 -0.291,3-cyclohexadiene, 1-methyl-4-(1-methylethyl)- C(=CC=C(C1)C)(C1)C(C)C 4.25 4.75 0.50 4.51 0.261-piperidinepropanol, alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-
OC(c(cccc1)c1)(C(C(C=CC23)C2)C3)CCN(CCCC4)C4
4.25 4.95 0.70 4.28 0.03
phenol, 2,2'-methylenebis[4-chloro-] Oc(c(cc(c1)Cl)Cc(c(O)ccc2Cl)c2)c1 4.26 4.34 0.08 3.93 -0.33phosphoric acid, dibutyl phenyl ester O=P(OCCCC)(OCCCC)Oc(cccc1)c1 4.27 4.11 -0.16 3.74 -0.531H-indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-
COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1
4.27 4.23 -0.04 4.25 -0.02
1,2-benzenediol, 3,4,5,6-tetrachloro- Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1O 4.29 3.61 -0.68 4.26 -0.031-propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-
CN(C)CCC=C2c1ccccc1COc3ccccc23
4.29 3.99 -0.30 4.08 -0.21
1-butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-
OC2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)c3ccc(Cl)cc3
4.30 4.20 -0.10 3.70 -0.60
ethanol, 2-[ethyl[4-[(4-nitrophenyl)azo]phenyl]amino]-
N(=O)(=O)c(ccc(N=Nc(ccc(N(CCO)CC)c1)c1)c2)c2
4.30 4.20 -0.10 4.29 -0.01
ethanol, 2,2'-[[4-[(2-chloro-4-nitrophenyl)azo]-3-methylphenyl]imino]bis-
N(=O)(=O)c(ccc(N=Nc(c(cc(N(CCO)CCO)c1)C)c1)c2Cl)c2
4.30 4.33 0.03 3.74 -0.56
cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1-alpha[S(Z)],3 (E)]]-
O=C(OC(C(=C(C1(=O))CC=CC=C)C)C1)C(C2(C)C)C2C=C(C(=O)OC)C
4.30 5.33 1.03 4.25 -0.05
phenol, 2-(2H-benzotriazol-2-yl)-4-methyl- Oc1ccc(C)cc1n2nc3ccccc3n2 4.31 3.00 -1.31 2.64 -1.672,2-biquinoline n(c(c(ccc1)cc2)c1)c2c(nc(c(ccc3)c4)c
3)c44.31 4.06 -0.25 4.31 0.00
piperazine, 1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-
CC(=O)N(C1)CCN(C1)c(c2)ccc(c2)OCC(CO3)OC3(Cn4cncc4)c5c(Cl)cc(Cl)cc5
4.35 4.45 0.10 4.30 -0.05
heptane, 1-bromo- BrCCCCCCC 4.36 4.12 -0.24 4.40 0.04benzoic acid, 2-(phenylamino)- O=C(O)c(c(Nc(cccc1)c1)ccc2)c2 4.36 4.18 -0.18 4.19 -0.179,10-anthracenedione, 2-ethyl- O=C(c(c(C(=O)c1cccc2)ccc3CC)c3)c
124.37 4.38 0.01 3.69 -0.68
2-cyclohexen-1-one, 2-[1-(ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-
CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1(=O)
4.38 3.99 -0.39 3.89 -0.49
benzene, butyl- c(cccc1)(c1)CCCC 4.38 4.01 -0.37 4.34 -0.04dibenzothiophene s(c(c(c1cccc2)ccc3)c3)c12 4.38 4.17 -0.21 4.38 0.002-naphthalenamine, N-phenyl- N(c(ccc(c1ccc2)c2)c1)c(cccc3)c3 4.38 4.47 0.09 4.53 0.15bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl- C(=CCC(C12)C1(C)C)(C2)C 4.38 4.61 0.23 3.64 -0.743,5-dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile, 4-ethoxy-7-phenyl-, 4-sulfide
CCOP(=S)(OCC)ON=C(C(#N))c1ccccc1
4.39 4.39 0.00 3.78 -0.61
2-propenoic acid, 2-methyl-, 2-ethyl-2-[[(2-methyl-1-oxo-2-propenyl)oxy]methyl]-1,3-propanediyl ester
O=C(OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C)C(=C)C
4.39 4.50 0.11 3.00 -1.39
4-quinolinecarboxamide, 2-butoxy-N-[2- CCCCOc2cc(C(=O)NCCN(CC)CC)c1 4.40 4.04 -0.36 3.79 -0.61
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(diethylamino)ethyl]- ccccc1n2 decanoic acid, methyl ester O=C(OC)CCCCCCCCC 4.41 4.30 -0.11 4.58 0.17disulfide, diphenyl S(Sc(cccc1)c1)c(cccc2)c2 4.41 4.31 -0.10 4.51 0.102,5-cyclohexadiene-1,4-dione, 2,5-bis(1,1-dimethylethyl)-
O=C1C(C(C)(C)C)=CC(=O)C=C1C(C)(C)C
4.42 4.07 -0.35 3.79 -0.63
undecanoic acid O=C(O)CCCCCCCCCC 4.42 4.51 0.09 4.49 0.07[1,1-biphenyl]-3-carboxylic acid, 2 ,4-difluoro-4-hydroxy-
c1c(C(=O)O)c(O)ccc1c2c(F)cc(F)cc2 4.44 4.41 -0.03 3.11 -1.33
bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethyl-, (1S-cis)- C(=CC(C1C2)C1(C)C)(C2)C 4.44 4.61 0.17 3.26 -1.18phenol, 2,3,4,6-tetrachloro- Oc(c(cc(c1Cl)Cl)Cl)c1Cl 4.45 4.09 -0.36 4.37 -0.08cyclooctadiene C1CCCCCCC1 4.45 4.16 -0.29 4.62 0.17benzene, 1,1-thiobis- S(c(cccc1)c1)c(cccc2)c2 4.45 4.29 -0.16 4.36 -0.09anthracene c(c(ccc1)cc(c2ccc3)c3)(c1)c2 4.45 4.35 -0.10 4.56 0.112-propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
O=C(OCC=Cc(cccc1)c1)C=Cc(cccc2)c2
4.45 4.83 0.38 4.62 0.17
phenanthrene c(c(c(c(c1)ccc2)c2)ccc3)(c1)c3 4.46 4.35 -0.11 4.55 0.09cyclohexene, 1-methyl-4-(1-methylethylidene)- C(=C(C)C)(CCC(=C1)C)C1 4.47 4.88 0.41 3.82 -0.651-piperidinepropanol, alpha-cyclohexyl-alpha-phenyl-
OC(c(cccc1)c1)(C(CCCC2)C2)CCN(CCCC3)C3
4.49 5.27 0.78 4.93 0.44
1,2-benzenedicarboxylic acid, dibutyl ester O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1
4.50 4.61 0.11 4.53 0.03
1,4-cyclohexadiene, 1-methyl-4-(1-methylethyl)- C(=CCC(=C1)C)(C1)C(C)C 4.50 4.75 0.25 4.36 -0.142-octene C(=CC)CCCCC 4.51 4.06 -0.45 4.59 0.08benzene, 1,3,5-tribromo- c(cc(cc1Br)Br)(c1)Br 4.51 4.66 0.15 4.42 -0.092-propenoic acid, 2-methyl-, 2-ethylhexyl ester O=C(OCC(CCCC)CC)C(=C)C 4.54 4.64 0.10 4.57 0.031-pentene, 2,4,4-trimethyl- C(=C)(CC(C)(C)C)C 4.55 4.08 -0.47 4.03 -0.529,10-anthracenedione, 1,4-diamino-2,3-dichloro- O=C(c(c(C(=O)c1c(N)c(c(c2N)Cl)Cl)c
cc3)c3)c124.56 4.45 -0.11 4.11 -0.45
benzene, tetrachloro- Clc2c(cc(cc2Cl)Cl)Cl 4.56 4.57 0.01 4.63 0.071-decanol OCCCCCCCCCC 4.57 3.79 -0.78 4.24 -0.33benzene, (1-methylpropyl)- c(cccc1)(c1)C(CC)C 4.57 3.94 -0.63 4.36 -0.211-octene C(=C)CCCCCC 4.57 4.13 -0.44 4.61 0.04cyclohexene, 1-methyl-4-(1-methylethenyl)- C(=CCC(C(=C)C)C1)(C1)C 4.57 4.83 0.26 4.50 -0.07benzene, diethyl- CCc1ccc(cc1)CC 4.58 4.07 -0.51 4.36 -0.22benzenamine, N,N-dimethyl-4-(phenylazo)- N(=Nc(cccc1)c1)c(ccc(N(C)C)c2)c2 4.58 4.29 -0.29 4.63 0.05phenol, 2,3,4,5-tetrachloro-6-methoxy- COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl 4.59 3.92 -0.67 4.44 -0.15phosphoric acid, triphenyl ester O=P(Oc(cccc1)c1)
(Oc(cccc2)c2)Oc(cccc3)c34.59 4.70 0.11 4.16 -0.43
benzenesulfonamide, 3-nitro-N-phenyl-4-(phenylamino)-
O=S(=O)(Nc(cccc1)c1)c(ccc(Nc(cccc2)c2)c3N(=O)(=O))c3
4.60 4.33 -0.27 3.79 -0.81
benzene, 1,2,3,4-tetrachloro- c(c(c(c(c1)Cl)Cl)Cl)(c1)Cl 4.60 4.57 -0.03 4.62 0.02dodecanoic acid O=C(O)CCCCCCCCCCC 4.60 5.00 0.40 5.13 0.531,1-biphenyl, 4-methyl- c1ccccc1c2ccc(C)cc2 4.63 4.30 -0.33 4.42 -0.211,4-pentanediamine, N,4-(7-chloro-4-quinolinyl)-N,N-diethyl-, phosphate (1:2)
c12nccc(NC(C)CCCN(CC)CC)c1ccc(Cl)c2
4.63 4.50 -0.13 5.28 0.65
benzene, 1,2,4,5-tetrachloro- c(c(cc(c1Cl)Cl)Cl)(c1)Cl 4.64 4.57 -0.07 4.61 -0.032,6-methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2-alpha,6-alpha,11R)-
CC2C3Cc1ccc(O)cc1C2(C)CCN3CC=C(C)C
4.64 5.03 0.39 4.44 -0.20
heptane C(CCCCC)C 4.66 3.78 -0.88 4.33 -0.33oxazole, 2,5-diphenyl- o(c(c(cccc1)c1)cn2)c2c(cccc3)c3 4.67 3.74 -0.93 4.03 -0.64benzene, (2-methylpropyl)- c(cccc1)(c1)CC(C)C 4.68 3.94 -0.74 4.13 -0.5510H-phenothiazine-10-propanamine, 2-methoxy-N,N-beta-trimethyl-, (beta-R)-
c1ccc2Sc3ccc(OC)cc3N(CC(C)CN(C)C)c2c1
4.68 5.06 0.38 4.84 0.16
piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-
N(CCC(=C(c(c(C=Cc1cccc2)ccc3)c3)c12)C4)(C4)C
4.69 5.17 0.48 5.02 0.33
13-oxabicyclo[10.1.0]tridecane C1OC1CCCCCCCCC=C 4.70 4.66 -0.04 4.78 0.0810H-phenothiazine-10-propanamine, N,N-beta-trimethyl-, 2,3-dihydroxybutanedioate (2:1)
c12N(CC(C)CN(C)C)c3ccccc3Sc1cccc2
4.71 4.98 0.27 4.82 0.11
cyclohexane, 1,2,3,4,5-pentabromo-6-chloro- BrC(C(C(Br)C(Br)C1Br)Cl)C1Br 4.72 4.71 -0.01 4.00 -0.721,2-benzenedicarboxylic acid, butyl phenylmethyl ester
O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2
4.73 4.84 0.11 4.54 -0.19
1,3-benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-
O(c(c(O1)cc(c2CCC)COCCOCCOCCCC)c2)C1
4.75 4.29 -0.46 3.07 -1.68
phenol, 5-chloro-2-(2,4-dichlorophenoxy)- O(c(c(O)cc(c1)Cl)c1)c(c(cc(c2)Cl)Cl)c2
4.76 4.66 -0.10 5.53 0.77
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10H-phenothiazine-10-ethanamine, N,N-diethyl-alpha-methyl-
c1cc2Sc3ccccc3N(CC(C)N(CC)CC)c2cc1
4.77 5.47 0.70 5.75 0.98
1,3-butadiene, 1,1,2,3,4,4-hexachloro- C(=C(C(=C(Cl)Cl)Cl)Cl)(Cl)Cl 4.78 4.72 -0.06 4.86 0.08cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester
O=C(OC(C(=C(C1(=O))CC=C)C)C1)C(C2(C)C)C2C=C(C)C
4.78 5.52 0.74 3.58 -1.20
benzene, 1,1-(1,2-ethanediyl)bis- c(cccc1)(c1)CCc(cccc2)c2 4.79 4.74 -0.05 4.74 -0.05acetamide, N-[5-[bis[2-(acetyloxy)ethyl]amino]-2-[(2-bromo-4,6-dinitrophenyl)azo]-4-methoxyphenyl]-
O=C(OCCN(c(c(OC)cc(N=Nc(c(cc(N(=O)(=O))c1)Br)c1N(=O)(=O))c2NC(=O)C)c2)CCOC(=O)C)C
4.80 5.04 0.24 4.46 -0.34
trisiloxane, octamethyl- C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C 4.80 5.35 0.55 3.68 -1.1210H-phenothiazine-10-ethanamine, N,N-alpha-trimethyl-
c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
4.81 4.49 -0.32 4.52 -0.29
benzene, 1,1-(1,2-ethenediyl)bis- c(cccc1)(c1)C=Cc(cccc2)c2 4.81 4.52 -0.29 4.58 -0.23bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl- C(C(CC1C2)C1(C)C)(=C2)C 4.83 4.27 -0.56 3.66 -1.17benzene, 1,2,3,4-tetrachloro-5,6-dimethoxy- COc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC 4.86 4.22 -0.64 4.64 -0.2210H-phenothiazine, 2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl]-
CN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4
4.88 4.79 -0.09 4.67 -0.21
pyrene c(c(c(cc1)ccc2)c2cc3)(c1ccc4)c34 4.88 4.93 0.05 5.19 0.31octane, 1-bromo- BrCCCCCCCC 4.89 4.61 -0.28 4.91 0.02phenol, 2,6-bis(1,1-dimethylethyl)- Oc(c(ccc1)C(C)(C)C)c1C(C)(C)C 4.92 4.48 -0.44 4.90 -0.021-propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-
CN(C)CCC=C2c1ccccc1CCc3ccccc23
4.92 4.95 0.03 5.10 0.18
1,1-biphenyl, 4-bromo- c(ccc(c(cccc1)c1)c2)(c2)Br 4.96 4.65 -0.31 4.57 -0.39phosphorothioic acid, o,o-diethyl o-(3,5,6-trichloro-2-pyridinyl) ester
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
4.96 4.66 -0.30 5.15 0.19
1H-indene-1,3(2H)-dione, 2-(3-hydroxy-2-quinolinyl)-
O=C(c(c(C1(=O))ccc2)c2)C1c(nc(c(ccc3)c4)c3)c4O
5.00 4.83 -0.17 3.29 -1.71
decane C(CCCCCCCC)C 5.01 5.25 0.24 5.87 0.8610H-phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-
CN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4
5.03 5.11 0.08 4.87 -0.16
1,3-cyclopentadiene, 1,2,3,4,5,5-hexachloro- C(=C(C(=C1Cl)Cl)Cl)(C1(Cl)Cl)Cl 5.04 4.63 -0.41 4.85 -0.19anthracene, 9-methyl- c(c(c(c(c1ccc2)c2)C)ccc3)(c3)c1 5.07 4.89 -0.18 5.06 -0.01benzene, 1,1'-(2,2,2-trichloroethylidene)bis[4-methoxy-]
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
5.08 5.67 0.59 5.12 0.04
phenol, 2,6-bis(1,1-dimethylethyl)methyl- CC(c1cc(cc(c1O)C(C)(C)C)C)(C)C 5.10 5.03 -0.07 5.25 0.15cyclotetrasiloxane, octamethyl- C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si]
(C)(C)O15.10 5.09 -0.01 3.56 -1.54
benzene, hexamethyl- c(c(c(c(c1C)C)C)C)(c1C)C 5.11 5.28 0.17 4.71 -0.40phenol, pentachloro- Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl 5.12 4.74 -0.38 4.99 -0.13benzoic acid, 2-[(2,3-dimethylphenyl)amino]- OC(=O)c1ccccc1Nc2c(C)c(C)ccc2 5.12 5.28 0.16 4.58 -0.541-dodecanol OCCCCCCCCCCCC 5.13 4.77 -0.36 5.36 0.23benzene, 1-(1,1-dimethylethyl)-4-methyl- c(ccc(c1)C)(c1)C(C)(C)C 5.17 4.45 -0.72 4.44 -0.73benzene, pentachloro- c(c(c(c(c1Cl)Cl)Cl)Cl)(c1)Cl 5.17 5.22 0.05 5.22 0.05octane C(CCCCCC)C 5.18 4.27 -0.91 4.73 -0.45phenol, 2,4-bis(1,1-dimethylethyl)- Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1 5.19 5.33 0.14 4.91 -0.289,10-anthracenedione, 1,4-diamino-2,3-diphenoxy- O=C(c(c(C(=O)c1c(N)c(Oc(cccc2)c2)
c(Oc(cccc3)c3)c4N)ccc5)c5)c145.19 5.59 0.40 4.93 -0.26
5H-dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-
c12N(CCCN(C)C)c3cc(Cl)ccc3CCc1cccc2
5.19 5.65 0.46 5.04 -0.15
1,1-biphenyl, (1-methylethyl)- CC(c1c(cccc1)c2ccccc2)C 5.20 5.21 0.01 5.25 0.05cyclopentasiloxane, decamethyl- C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si]
(C)(C)O[Si](C)(C)O15.20 5.71 0.51 4.08 -1.12
benzene, 1,1',1''-(chloromethylidyne)tris- c(cccc1)(c1)C(c(cccc2)c2)(c(cccc3)c3)Cl
5.25 5.58 0.33 5.63 0.38
benzenamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-
CCCN(CCC)c1c(cc(cc1N(=O)(=O))C(F)(F)F)N(=O)(=O)
5.34 5.31 -0.03 5.09 -0.25
acetamide, N-[2-[(2-bromo-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)-2-propenylamino]-4-methoxyphenyl]-
N(=O)(=O)c1cc(N(=O)(=O))cc(Br)c1N=Nc2cc(OC)c(N(CC=C)CCC(#N))cc2NC(=O)C
5.40 5.34 -0.06 5.32 -0.08
tetrasiloxane, decamethyl- C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
5.40 5.93 0.53 4.23 -1.17
10H-phenothiazine-10-propanamine, 2-chloro-N,N-dimethyl-
CN(C)CCCN2c1ccccc1Sc3ccc(Cl)cc23
5.41 5.20 -0.21 5.18 -0.23
dodecanoic acid, methyl ester O=C(OC)CCCCCCCCCCC 5.41 5.28 -0.13 5.51 0.101,3-benzenedicarbonitrile, 2-[[4-[[2-(acetyloxy)ethyl]butylamino]-2-methylphenyl]azo]-5-
O=C(OCCN(c(ccc(N=Nc(c(C(#N))cc(N(=O)
5.50 5.83 0.33 5.38 -0.12
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nitro- (=O))c1)c1C(#N))c2C)c2)CCCC)Cperoxide, bis(1-methyl-1-phenylethyl) O(OC(c(cccc1)c1)(C)C)C(c(cccc2)c2)
(C)C5.50 5.88 0.38 5.43 -0.07
cyclohexane, 1-methyl-4-(1-methylethyl)- C(CCC(C1)C(C)C)(C1)C 5.56 4.92 -0.64 4.95 -0.61phenol, isononyl- Oc1cc(ccc1)CCCCCCCCC 5.61 5.99 0.38 6.07 0.461,2-benzenedicarboxylic acid, dipentyl ester O=C(OCCCCC)c(c(ccc1)C(=O)OCC
CCC)c15.62 5.59 -0.03 5.55 -0.07
retinol OCC=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C
5.68 7.62 1.94 6.38 0.70
phosphine, triphenyl- c(P(c(cccc1)c1)c(cccc2)c2)(cccc3)c3 5.69 5.02 -0.67 5.46 -0.231-decene C(=C)CCCCCCCC 5.70 5.12 -0.58 5.63 -0.07dodecanoic acid, ethyl ester O=C(OCC)CCCCCCCCCCC 5.71 5.78 0.07 5.95 0.24benzene, hexachloro- c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl 5.73 5.86 0.13 5.70 -0.03phosphoric acid, 2-ethylhexyl diphenyl ester O=P(Oc1ccccc1)
(Oc2ccccc2)OCC(CC)CCCC5.73 6.30 0.57 5.30 -0.43
phenol, 4-nonyl- Oc(ccc(c1)CCCCCCCCC)c1 5.76 5.99 0.23 6.09 0.33benz[a]anthracene, 7,12-dimethyl- c(c(c(c(c1)ccc2)c2)c(c(c3ccc4)c4)C)
(c3C)c15.80 6.62 0.82 6.61 0.81
chrysene c1ccc2ccc3c4ccccc4ccc3c2c1 5.81 5.52 -0.29 5.71 -0.10cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1-alpha[S(Z)],3 ]]-
CC(C)=CC2C(C(=O)OC1CC(=O)C(=C1C)CC=CC=C)C2(C)C
5.90 6.28 0.38 5.10 -0.80
10H-phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-
CSc4ccc3Sc1ccccc1N(CCC2CCCCN2C)c3c4
5.90 6.45 0.55 5.93 0.03
pentasiloxane, dodecamethyl- C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
6.00 6.52 0.52 4.72 -1.28
terphenyl c1ccc(cc1)c2ccc(cc2)c3ccccc3 6.03 5.52 -0.51 5.70 -0.331-tetradecanol OCCCCCCCCCCCCCC 6.03 5.75 -0.28 6.21 0.18phenol, 2,4,6-tris(1,1-dimethylethyl)- Oc(c(cc(c1)C(C)(C)C)C(C)
(C)C)c1C(C)(C)C6.06 6.39 0.33 6.28 0.22
dodecane C(CCCCCCCCCC)C 6.10 6.23 0.13 6.42 0.32tetradecanoic acid O=C(O)CCCCCCCCCCCCC 6.11 5.98 -0.13 6.10 -0.01octanoic acid, heptyl ester CCCCCCCC(=O)OCCCCCCC 6.11 6.27 0.16 6.09 -0.02heptanoic acid, octyl ester CCCCCCCCOC(=O)CCCCCC 6.11 6.27 0.16 6.10 -0.01decanoic acid, pentyl ester CCCCCCCCCC(=O)OCCCCC 6.11 6.27 0.16 6.11 0.00butanoic acid, undecyl ester CCCCCCCCCCCOC(=O)CCC 6.11 6.27 0.16 6.28 0.17benzo[a]pyrene c(c(c(cc1)ccc2)c2cc3)
(c3cc(c4ccc5)c5)c146.13 6.11 -0.02 6.39 0.26
cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, [5-(phenylmethyl)-3-furanyl]methyl ester
CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C
6.14 7.11 0.97 5.38 -0.76
chlordane ClC(C(Cl)C1)C(C1C2(Cl)C=3Cl)C(Cl)(C3Cl)C2(Cl)Cl
6.22 6.26 0.04 6.02 -0.20
phenol, 2,2-methylenebis[6-(1,1-dimethylethyl)-4-methyl-
Oc(c(cc(c1)C)Cc(c(O)c(cc2C)C(C)(C)C)c2)c1C(C)(C)C
6.25 7.97 1.72 5.89 -0.36
1,1'-biphenyl, 2,2,4,4'-tetrachloro Clc2c(ccc(c2)Cl)c1c(cc(cc1)Cl)Cl 6.29 6.34 0.05 6.23 -0.069,12,15-octadecatrienoic acid, methyl ester, (Z,Z,Z)-
O=C(OC)CCCCCCCC=CCC=CCC=CCC
6.29 7.59 1.30 6.62 0.33
2H-benzimidazol-2-one, 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-
C(c1ccc(F)cc1)(c2ccc(F)cc2)CCCN(CC3)CCC3N4C(=O)Nc5ccccc45
6.30 6.23 -0.07 6.36 0.06
retinoic acid, 13-cis- O=C(O)C=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C
6.30 7.85 1.55 5.66 -0.64
tetradecanoic acid, methyl ester O=C(OC)CCCCCCCCCCCCC 6.41 6.27 -0.14 6.38 -0.03benz[j]aceanthrylene, 1,2-dihydro-3-methyl- c(c(ccc1C)cc(c2ccc3cccc4)c34)
(c1CC5)c256.42 7.05 0.63 6.49 0.07
9,12,15-octadecatrienoic acid, (Z,Z,Z)- O=C(O)CCCCCCCC=CCC=CCC=CCC
6.46 7.30 0.84 6.62 0.16
octanoic acid, octyl ester O=C(OCCCCCCCC)CCCCCCC 6.51 6.76 0.25 6.52 0.01dodecanoic acid, butyl ester O=C(OCCCC)CCCCCCCCCCC 6.51 6.76 0.25 6.61 0.109-hexadecenoic acid O=C(O)CCCCCCCC=CCCCCCC 6.58 6.75 0.17 6.71 0.131,2-benzenedicarboxylic acid, dihexyl ester O=C(OCCCCCC)c(c(ccc1)C(=O)OC
CCCCC)c16.82 6.57 -0.25 6.28 -0.54
1,2-benzenedicarboxylic acid, butyl octyl ester O=C(OCCCCCCCC)c(c(ccc1)C(=O)OCCCC)c1
6.82 6.57 -0.25 6.47 -0.35
9,12-octadecadienoic acid (Z,Z)-, methyl ester O=C(OC)CCCCCCCC=CCC=CCCC 6.82 7.80 0.98 6.95 0.13
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CCarachidonic acid CCCCCC=CCC=CCC=CCC=CCCC
C(=O)O 6.98 8.07 1.09 6.80 -0.18
9,12-octadecadienoic acid (Z,Z)- O=C(O)CCCCCCCC=CCC=CCCCCC
7.05 7.51 0.46 7.06 0.01
octadecadienoic acid CCCCCCCCC=CCC=CCCCCC(=O)O
7.05 7.51 0.46 7.11 0.06
hexadecanoic acid O=C(O)CCCCCCCCCCCCCCC 7.17 6.96 -0.21 7.23 0.06tetradecane C(CCCCCCCCCCCC)C 7.20 7.22 0.02 7.70 0.50hexadecanoic acid, methyl ester O=C(OC)CCCCCCCCCCCCCCC 7.38 7.25 -0.13 7.41 0.039-octadecenoic acid, methyl ester, (E)- O=C(OC)CCCCCCCC=CCCCCCCC
C7.45 8.02 0.57 7.94 0.49
phenol, 2,2'-methylenebis[3,4,6-trichloro-] Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl
7.54 6.92 -0.62 6.77 -0.77
1,2-benzenedicarboxylic acid, bis(2-ethylhexyl) ester
O=C(OCC(CCCC)CC)c(c(ccc1)C(=O)OCC(CCCC)CC)c1
7.60 8.39 0.79 7.07 -0.53
9-octadecenoic acid O=C(O)CCCCCCCC=CCCCCCCCC 7.64 7.73 0.09 7.68 0.0411-octadecenoic acid, (E)- O=C(O)CCCCCCC=CCCCCCCCCC 7.64 7.73 0.09 7.69 0.05phenol, 4-dodecyl- Oc(ccc(c1)CCCCCCCCCCCC)c1 7.91 7.46 -0.45 7.81 -0.101,2-benzenedicarboxylic acid, dioctyl ester O=C(OCCCCCCCC)c(c(ccc1)C(=O)
OCCCCCCCC)c18.10 8.54 0.44 7.76 -0.34
1,2-benzenedicarboxylic acid, decyl hexyl ester O=C(OCCCCCCCCCC)c(c(ccc1)C(=O)OCCCCCC)c1
8.10 8.54 0.44 7.91 -0.19
octadecanoic acid O=C(O)CCCCCCCCCCCCCCCCC 8.23 7.94 -0.29 8.02 -0.21octadecanoic acid, methyl ester O=C(OC)CCCCCCCCCCCCCCCCC 8.35 8.23 -0.12 8.45 0.10benzene, dodecyl- c(cccc1)(c1)CCCCCCCCCCCC 8.65 7.94 -0.71 8.38 -0.27eicosanoic acid O=C(O)CCCCCCCCCCCCCCCCCC
C9.29 8.93 -0.36 8.53 -0.76
RMSEa 0.38 RMSE 0.49a RMSE=root mean squared error.
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